MMsINC Database Search


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MMsINC code: MMs00129100

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1cc(ccc1C)C)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C19H18N2O/c1-12-8-9-13(2)18(10-12)21-19(22)16-11-14(3)20-17-7-5-4-6-15(16)17/h4-11H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7801 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.89119	SlogP: 4.41236	Reactive groups: 0

Topological Properties
Globularity: 0.0387176	Sterimol/B1: 2.47735	Sterimol/B2: 3.03271	Sterimol/B3: 4.00926
Sterimol/B4: 7.87877	Sterimol/L: 14.8394

Surface and Volume Properties
Accessible surface: 547.129	Positive charged surface: 323.604	Negative charged surface: 218.916	Volume: 293.875
Hydrophobic surface: 510.681	Hydrophilic surface: 36.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.