MMsINC Database Search


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

MMsINC code: MMs00132192

Type: Tautomer
Formula: C₁₉H₂₀ClN₃

SMILES:

Clc1ccc(cc1)-c1nc2n(c1NC1CCCC1)C(=CC=C2)C

InChI:

InChI=1/C19H20ClN3/c1-13-5-4-8-17-22-18(14-9-11-15(20)12-10-14)19(23(13)17)21-16-6-2-3-7-16/h4-5,8-12,16,21H,2-3,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.476 kcal/mol

Physical Properties
Molecular Weight: 325.843 g/mol	logS: -5.11499	SlogP: 5.4456	Reactive groups: 0

Topological Properties
Globularity: 0.132821	Sterimol/B1: 2.90664	Sterimol/B2: 4.35639	Sterimol/B3: 4.8427
Sterimol/B4: 6.46083	Sterimol/L: 14.9218

Surface and Volume Properties
Accessible surface: 550.891	Positive charged surface: 311.413	Negative charged surface: 239.478	Volume: 320.125
Hydrophobic surface: 529.16	Hydrophilic surface: 21.731

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00132191
ASINEX-ZINC00417885