MMsINC Database Search


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MMsINC code: MMs02033197

Type: Neutral
Formula: C₁₈H₂₂N₆

SMILES:

n1c(Nc2ccc(cc2C)C)c2c(nc1N1CCCC1)n(nc2)C

InChI:

InChI=1/C18H22N6/c1-12-6-7-15(13(2)10-12)20-16-14-11-19-23(3)17(14)22-18(21-16)24-8-4-5-9-24/h6-7,10-11H,4-5,8-9H2,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.105 kcal/mol

Physical Properties
Molecular Weight: 322.416 g/mol	logS: -4.87647	SlogP: 3.68314	Reactive groups: 0

Topological Properties
Globularity: 0.0683326	Sterimol/B1: 2.56543	Sterimol/B2: 4.30722	Sterimol/B3: 5.29829
Sterimol/B4: 6.63816	Sterimol/L: 15.0583

Surface and Volume Properties
Accessible surface: 583.572	Positive charged surface: 436.209	Negative charged surface: 141.806	Volume: 319.875
Hydrophobic surface: 523.159	Hydrophilic surface: 60.413

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.