MMsINC Database Search


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MMsINC code: MMs01713336

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccc(cc1)CCNC(=O)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21ClN2O/c21-17-10-8-15(9-11-17)12-13-22-20(24)7-3-4-16-14-23-19-6-2-1-5-18(16)19/h1-2,5-6,8-11,14,23H,3-4,7,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2257 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -4.52973	SlogP: 4.50284	Reactive groups: 0

Topological Properties
Globularity: 0.0445851	Sterimol/B1: 2.4404	Sterimol/B2: 3.03467	Sterimol/B3: 4.43108
Sterimol/B4: 6.8197	Sterimol/L: 20.5184

Surface and Volume Properties
Accessible surface: 642.213	Positive charged surface: 365.403	Negative charged surface: 272.091	Volume: 336.875
Hydrophobic surface: 546.401	Hydrophilic surface: 95.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.