MMsINC Database Search


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MMsINC code: MMs02521557

Type: Neutral
Formula: C₂₀H₁₉N₅

SMILES:

n1c(c2c(nc1N(C)C)n(nc2)Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H19N5/c1-24(2)20-22-18(16-11-7-4-8-12-16)17-13-21-25(19(17)23-20)14-15-9-5-3-6-10-15/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.517 kcal/mol

Physical Properties
Molecular Weight: 329.407 g/mol	logS: -5.9212	SlogP: 3.874	Reactive groups: 0

Topological Properties
Globularity: 0.0904724	Sterimol/B1: 2.54399	Sterimol/B2: 3.46114	Sterimol/B3: 4.54996
Sterimol/B4: 9.19946	Sterimol/L: 15.395

Surface and Volume Properties
Accessible surface: 586.262	Positive charged surface: 400.452	Negative charged surface: 176.639	Volume: 331
Hydrophobic surface: 543.224	Hydrophilic surface: 43.038

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.