MMsINC Database Search


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

MMsINC code: MMs01583775

Type: Tautomer
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/NC(C)(C)C

InChI:

InChI=1/C20H19ClN2O2/c1-20(2,3)22-12-15-13-8-4-5-9-14(13)18(24)23(19(15)25)17-11-7-6-10-16(17)21/h4-12,22H,1-3H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.18 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -5.52361	SlogP: 4.256	Reactive groups: 0

Topological Properties
Globularity: 0.0825249	Sterimol/B1: 2.18874	Sterimol/B2: 3.34621	Sterimol/B3: 6.17035
Sterimol/B4: 8.05913	Sterimol/L: 15.7461

Surface and Volume Properties
Accessible surface: 588.725	Positive charged surface: 301.589	Negative charged surface: 287.136	Volume: 333.375
Hydrophobic surface: 480.137	Hydrophilic surface: 108.588

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

search links for this molecule:

Parent related molecule:

MMs01583774
ENAMINE-ZINC05072675