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ENAMINE-ZINC04247247

MMsINC code: MMs01536974

Type: Tautomer
Formula: C₂₃H₂₃N₃O₃

SMILES:

O1c2c(C=C(c3[nH]c4c(n3)cccc4)C1=O)ccc(O)c2CN1CCC(CC1)C

InChI:

InChI=1/C23H23N3O3/c1-14-8-10-26(11-9-14)13-17-20(27)7-6-15-12-16(23(28)29-21(15)17)22-24-18-4-2-3-5-19(18)25-22/h2-7,12,14,27H,8-11,13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9111 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.455 g/mol	logS: -5.57888	SlogP: 4.2264	Reactive groups: 0

Topological Properties
Globularity: 0.0515968	Sterimol/B1: 2.24858	Sterimol/B2: 2.33784	Sterimol/B3: 4.99981
Sterimol/B4: 9.60949	Sterimol/L: 18.0094

Surface and Volume Properties
Accessible surface: 639.116	Positive charged surface: 425.268	Negative charged surface: 213.848	Volume: 369.625
Hydrophobic surface: 503.101	Hydrophilic surface: 136.015

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs01536973
ENAMINE-ZINC04247247