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PUBCHEM-ZINC05986015

MMsINC code: MMs03478151

Type: Neutral
Formula: C₂₃H₂₇N₃O₄

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCNCCO)C1=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C23H27N3O4/c1-25(2)18-10-8-16(9-11-18)20-19(21(28)17-6-4-3-5-7-17)22(29)23(30)26(20)14-12-24-13-15-27/h3-11,20,24,27,29H,12-15H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.69 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.486 g/mol	logS: -3.35441	SlogP: 2.0083	Reactive groups: 1

Topological Properties
Globularity: 0.252611	Sterimol/B1: 2.56062	Sterimol/B2: 3.11066	Sterimol/B3: 7.60663
Sterimol/B4: 11.2221	Sterimol/L: 14.9222

Surface and Volume Properties
Accessible surface: 716.173	Positive charged surface: 506.197	Negative charged surface: 209.977	Volume: 403.5
Hydrophobic surface: 543.204	Hydrophilic surface: 172.969

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03478155 PUBCHEM-ZINC05986015	MMs03478152 PUBCHEM-ZINC05986015	MMs03478158 PUBCHEM-ZINC05986015
MMs03478153 PUBCHEM-ZINC05986015	MMs03478156 PUBCHEM-ZINC05986015	MMs03478157 PUBCHEM-ZINC05986015
MMs03478154 PUBCHEM-ZINC05986015