MMsINC Database Search


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MMsINC code: MMs01933406

Type: Tautomer
Formula: C₂₀H₂₅N₅

SMILES:

n12ncc(c1N=C(C)C(CC=C)=C2NCCN(C)C)-c1ccccc1

InChI:

InChI=1/C20H25N5/c1-5-9-17-15(2)23-20-18(16-10-7-6-8-11-16)14-22-25(20)19(17)21-12-13-24(3)4/h5-8,10-11,14,21H,1,9,12-13H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.389 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -4.37121	SlogP: 3.552	Reactive groups: 0

Topological Properties
Globularity: 0.0620653	Sterimol/B1: 2.73709	Sterimol/B2: 3.66183	Sterimol/B3: 4.02619
Sterimol/B4: 8.99688	Sterimol/L: 16.9653

Surface and Volume Properties
Accessible surface: 639.32	Positive charged surface: 469.208	Negative charged surface: 170.112	Volume: 350.625
Hydrophobic surface: 574.999	Hydrophilic surface: 64.321

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:

MMs01933405
IBS-ZINC05243837