MMsINC Database Search


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

MMsINC code: MMs02104147

Type: Tautomer
Formula: C₂₂H₂₀ClN₃

SMILES:

Clc1ncccc1-c1nc2cc(C)c(cc2n1Cc1ccccc1C)C

InChI:

InChI=1/C22H20ClN3/c1-14-7-4-5-8-17(14)13-26-20-12-16(3)15(2)11-19(20)25-22(26)18-9-6-10-24-21(18)23/h4-12H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.504 kcal/mol

Physical Properties
Molecular Weight: 361.876 g/mol	logS: -7.36132	SlogP: 5.99166	Reactive groups: 0

Topological Properties
Globularity: 0.123965	Sterimol/B1: 3.06966	Sterimol/B2: 3.07087	Sterimol/B3: 5.28021
Sterimol/B4: 7.44233	Sterimol/L: 14.734

Surface and Volume Properties
Accessible surface: 581.628	Positive charged surface: 320.155	Negative charged surface: 261.472	Volume: 351
Hydrophobic surface: 537.243	Hydrophilic surface: 44.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02104146
KEYORGANICS-ZINC01397550