MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01523197

Type: Neutral
Formula: C₁₈H₁₇ClN₂O

SMILES:

Clc1cccc(NC(=O)CCc2c3c([nH]c2)cccc3)c1C

InChI:

InChI=1/C18H17ClN2O/c1-12-15(19)6-4-8-16(12)21-18(22)10-9-13-11-20-17-7-3-2-5-14(13)17/h2-8,11,20H,9-10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1998 kcal/mol

Physical Properties
Molecular Weight: 312.8 g/mol	logS: -4.48292	SlogP: 4.70099	Reactive groups: 0

Topological Properties
Globularity: 0.0547808	Sterimol/B1: 2.35412	Sterimol/B2: 2.55174	Sterimol/B3: 4.38018
Sterimol/B4: 6.50747	Sterimol/L: 16.985

Surface and Volume Properties
Accessible surface: 564.525	Positive charged surface: 305.182	Negative charged surface: 254.978	Volume: 300.375
Hydrophobic surface: 482.893	Hydrophilic surface: 81.632

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.