MMsINC Database Search


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MMsINC code: MMs00523411

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n12nc(cc1-c1c(NC2c2cccnc2)c(cc(c1)C)C)C

InChI:

InChI=1/C18H18N4/c1-11-7-12(2)17-15(8-11)16-9-13(3)21-22(16)18(20-17)14-5-4-6-19-10-14/h4-10,18,20H,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.978 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -3.39368	SlogP: 3.93826	Reactive groups: 0

Topological Properties
Globularity: 0.0653159	Sterimol/B1: 3.45192	Sterimol/B2: 3.59315	Sterimol/B3: 5.82546
Sterimol/B4: 6.04253	Sterimol/L: 14.7485

Surface and Volume Properties
Accessible surface: 543.987	Positive charged surface: 359.869	Negative charged surface: 184.119	Volume: 293
Hydrophobic surface: 507.074	Hydrophilic surface: 36.913

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

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.