MMsINC Database Search


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MMsINC code: MMs02049766

Type: Neutral
Formula: C₁₉H₂₄N₆

SMILES:

n1c(N2CCCCC2)c2c(nc1NCc1ccc(cc1)C)n(nc2)C

InChI:

InChI=1/C19H24N6/c1-14-6-8-15(9-7-14)12-20-19-22-17-16(13-21-24(17)2)18(23-19)25-10-4-3-5-11-25/h6-9,13H,3-5,10-12H2,1-2H3,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1737 kcal/mol

Physical Properties
Molecular Weight: 336.443 g/mol	logS: -4.86181	SlogP: 3.89972	Reactive groups: 0

Topological Properties
Globularity: 0.0484965	Sterimol/B1: 3.5807	Sterimol/B2: 3.68459	Sterimol/B3: 3.85238
Sterimol/B4: 8.98736	Sterimol/L: 17.3586

Surface and Volume Properties
Accessible surface: 636.689	Positive charged surface: 483.606	Negative charged surface: 148.649	Volume: 338.375
Hydrophobic surface: 559.042	Hydrophilic surface: 77.647

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

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Ions/Tautomers related molecules: no related molecules available.