MMsINC Database Search


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MMsINC code: MMs01942292

Type: Tautomer
Formula: C₂₀H₂₆ClN₅

SMILES:

Clc1ccccc1-c1c2n(nc1)C(NCCN(C)C)=CC(=N2)C(C)(C)C

InChI:

InChI=1/C20H26ClN5/c1-20(2,3)17-12-18(22-10-11-25(4)5)26-19(24-17)15(13-23-26)14-8-6-7-9-16(14)21/h6-9,12-13,22H,10-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.478 kcal/mol

Physical Properties
Molecular Weight: 371.916 g/mol	logS: -4.69617	SlogP: 4.2853	Reactive groups: 0

Topological Properties
Globularity: 0.0620761	Sterimol/B1: 2.79035	Sterimol/B2: 3.5603	Sterimol/B3: 4.57531
Sterimol/B4: 8.65893	Sterimol/L: 18.5574

Surface and Volume Properties
Accessible surface: 658.302	Positive charged surface: 458.913	Negative charged surface: 199.39	Volume: 370.625
Hydrophobic surface: 567.019	Hydrophilic surface: 91.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs01942291
IBS-ZINC05347033