MMsINC Database Search


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MMsINC code: MMs03426853

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

n1c(N)c2c(nc1N)cccc2Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H22N4/c1-19(2,3)14-9-7-12(8-10-14)11-13-5-4-6-15-16(13)17(20)23-18(21)22-15/h4-10H,11H2,1-3H3,(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3632 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -6.62514	SlogP: 3.68247	Reactive groups: 0

Topological Properties
Globularity: 0.0612106	Sterimol/B1: 3.1671	Sterimol/B2: 3.39339	Sterimol/B3: 4.18965
Sterimol/B4: 5.96651	Sterimol/L: 17.1936

Surface and Volume Properties
Accessible surface: 558.787	Positive charged surface: 374.045	Negative charged surface: 180.119	Volume: 310.375
Hydrophobic surface: 337.026	Hydrophilic surface: 221.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.