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MMsINC code: MMs01051356

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

o1c(ccc1CNC(=O)C(N1Cc2c(cccc2)C1=O)C)CN1CCOCC1

InChI:

InChI=1/C21H25N3O4/c1-15(24-13-16-4-2-3-5-19(16)21(24)26)20(25)22-12-17-6-7-18(28-17)14-23-8-10-27-11-9-23/h2-7,15H,8-14H2,1H3,(H,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -3.88252	SlogP: 2.5717	Reactive groups: 0

Topological Properties
Globularity: 0.0456908	Sterimol/B1: 1.969	Sterimol/B2: 3.2431	Sterimol/B3: 4.52349
Sterimol/B4: 7.17302	Sterimol/L: 21.4655

Surface and Volume Properties
Accessible surface: 685.495	Positive charged surface: 486.756	Negative charged surface: 198.739	Volume: 368.5
Hydrophobic surface: 568.948	Hydrophilic surface: 116.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01051357
CHEMDIV-ZINC06876157