MMsINC Database Search


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MMsINC code: MMs02616117

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(c1ccccc1\C=N\Nc1ccccc1)c1nc(cc(OC)n1)C

InChI:

InChI=1/C19H18N4O2/c1-14-12-18(24-2)22-19(21-14)25-17-11-7-6-8-15(17)13-20-23-16-9-4-3-5-10-16/h3-13,23H,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0629 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.96925	SlogP: 4.03192	Reactive groups: 0

Topological Properties
Globularity: 0.175032	Sterimol/B1: 2.32234	Sterimol/B2: 3.1938	Sterimol/B3: 5.61571
Sterimol/B4: 7.79514	Sterimol/L: 14.6209

Surface and Volume Properties
Accessible surface: 553.9	Positive charged surface: 363.087	Negative charged surface: 190.813	Volume: 326.125
Hydrophobic surface: 487.245	Hydrophilic surface: 66.655

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.