MMsINC Database Search


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

MMsINC code: MMs03449439

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₂

SMILES:

Clc1n(c2c(cccc2)c1\C=C\1/c2cc(OC)c(cc2NC/1=O)C)C

InChI:

InChI=1/C20H17ClN2O2/c1-11-8-16-13(10-18(11)25-3)15(20(24)22-16)9-14-12-6-4-5-7-17(12)23(2)19(14)21/h4-10H,1-3H3,(H,22,24)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.421 kcal/mol

Physical Properties
Molecular Weight: 352.821 g/mol	logS: -5.43299	SlogP: 5.00062	Reactive groups: 0

Topological Properties
Globularity: 0.0516096	Sterimol/B1: 2.68211	Sterimol/B2: 3.82483	Sterimol/B3: 4.24716
Sterimol/B4: 5.83943	Sterimol/L: 15.9395

Surface and Volume Properties
Accessible surface: 585.368	Positive charged surface: 369.343	Negative charged surface: 211.037	Volume: 327.5
Hydrophobic surface: 528.272	Hydrophilic surface: 57.096

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.