MMsINC Database Search


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

MMsINC code: MMs00990175

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H16ClN3O2/c1-27-19-11-8-14(12-16(19)22)21(26)23-15-9-6-13(7-10-15)20-24-17-4-2-3-5-18(17)25-20/h2-12H,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3278 kcal/mol

Physical Properties
Molecular Weight: 377.831 g/mol	logS: -7.2449	SlogP: 5.1442	Reactive groups: 0

Topological Properties
Globularity: 0.00689197	Sterimol/B1: 2.54207	Sterimol/B2: 3.33594	Sterimol/B3: 3.36099
Sterimol/B4: 5.53759	Sterimol/L: 22.2775

Surface and Volume Properties
Accessible surface: 637.487	Positive charged surface: 348.609	Negative charged surface: 288.878	Volume: 343.75
Hydrophobic surface: 561.144	Hydrophilic surface: 76.343

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.