MMsINC Database Search


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MMsINC code: MMs03448690

Type: Neutral
Formula: C₁₅H₂₃N₄-3

SMILES:

n1c2cccc1C([N-]CCC[N-]CCC[N-]C2C)C

InChI:

InChI=1/C15H23N4/c1-12-14-6-3-7-15(19-14)13(2)18-11-5-9-16-8-4-10-17-12/h3,6-7,12-13H,4-5,8-11H2,1-2H3/q-3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.992 kcal/mol

Physical Properties
Molecular Weight: 259.377 g/mol	logS: -0.96049	SlogP: 4.3095	Reactive groups: 0

Topological Properties
Globularity: 0.0994511	Sterimol/B1: 2.3111	Sterimol/B2: 2.80954	Sterimol/B3: 3.75059
Sterimol/B4: 8.37648	Sterimol/L: 12.2726

Surface and Volume Properties
Accessible surface: 477.659	Positive charged surface: 326.702	Negative charged surface: 150.957	Volume: 274.75
Hydrophobic surface: 414.272	Hydrophilic surface: 63.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 2

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.