MMsINC Database Search


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

MMsINC code: MMs00941792

Type: Tautomer
Formula: C₁₉H₂₀ClN₃

SMILES:

Clc1ccc(cc1)CNc1ncc(n1C)-c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3888 kcal/mol

Physical Properties
Molecular Weight: 325.843 g/mol	logS: -6.12652	SlogP: 5.59504	Reactive groups: 0

Topological Properties
Globularity: 0.0330555	Sterimol/B1: 2.99689	Sterimol/B2: 3.70419	Sterimol/B3: 3.72017
Sterimol/B4: 5.35999	Sterimol/L: 19.5977

Surface and Volume Properties
Accessible surface: 607.204	Positive charged surface: 361.222	Negative charged surface: 245.982	Volume: 321.875
Hydrophobic surface: 564.145	Hydrophilic surface: 43.059

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:

MMs00941791
CHEMDIV-ZINC04678731