MMsINC Database Search


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MMsINC code: MMs02041189

Type: Neutral
Formula: C₁₉H₂₄N₆

SMILES:

n1c(Nc2ccc(cc2)C)c2c(nc1NC1CCCCC1)n(nc2)C

InChI:

InChI=1/C19H24N6/c1-13-8-10-15(11-9-13)21-17-16-12-20-25(2)18(16)24-19(23-17)22-14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7472 kcal/mol

Physical Properties
Molecular Weight: 336.443 g/mol	logS: -5.50381	SlogP: 4.51912	Reactive groups: 0

Topological Properties
Globularity: 0.0781163	Sterimol/B1: 2.86953	Sterimol/B2: 3.06993	Sterimol/B3: 4.2503
Sterimol/B4: 8.49076	Sterimol/L: 14.9798

Surface and Volume Properties
Accessible surface: 590.997	Positive charged surface: 443.669	Negative charged surface: 141.74	Volume: 340.625
Hydrophobic surface: 513.384	Hydrophilic surface: 77.613

Pharmacophoric Properties
Hydrogen bond donors: 2	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.