MMsINC Database Search


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MMsINC code: MMs01050465

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)CN1c2c(CCC1=O)cccc2

InChI:

InChI=1/C18H17ClN2O2/c19-15-7-3-1-6-14(15)11-20-17(22)12-21-16-8-4-2-5-13(16)9-10-18(21)23/h1-8H,9-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0929 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.22153	SlogP: 3.20197	Reactive groups: 0

Topological Properties
Globularity: 0.0542586	Sterimol/B1: 2.59892	Sterimol/B2: 3.27343	Sterimol/B3: 3.31491
Sterimol/B4: 7.23847	Sterimol/L: 16.1679

Surface and Volume Properties
Accessible surface: 570.262	Positive charged surface: 308.548	Negative charged surface: 261.714	Volume: 306.375
Hydrophobic surface: 490.969	Hydrophilic surface: 79.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.