MMsINC Database Search


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

MMsINC code: MMs00331478

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1CCNC(=O)c1occc1)cccc2

InChI:

InChI=1/C21H18ClN3O2/c22-16-9-7-15(8-10-16)14-25-18-5-2-1-4-17(18)24-20(25)11-12-23-21(26)19-6-3-13-27-19/h1-10,13H,11-12,14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9695 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -5.75967	SlogP: 4.56987	Reactive groups: 0

Topological Properties
Globularity: 0.0604043	Sterimol/B1: 2.21539	Sterimol/B2: 2.95832	Sterimol/B3: 4.18728
Sterimol/B4: 10.9712	Sterimol/L: 17.4117

Surface and Volume Properties
Accessible surface: 648.618	Positive charged surface: 317.992	Negative charged surface: 330.626	Volume: 351.5
Hydrophobic surface: 557.162	Hydrophilic surface: 91.456

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:

Ions/Tautomers related molecules: no related molecules available.