MMsINC Database Search


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MMsINC code: MMs00584709

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1cc(ccc1C)C

InChI:

InChI=1/C19H17NO/c1-13-7-8-14(2)18(11-13)20-12-17-16-6-4-3-5-15(16)9-10-19(17)21/h3-12,21H,1-2H3/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8856 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.45994	SlogP: 4.91284	Reactive groups: 0

Topological Properties
Globularity: 0.0691283	Sterimol/B1: 2.31394	Sterimol/B2: 2.36257	Sterimol/B3: 4.60041
Sterimol/B4: 7.38669	Sterimol/L: 14.7931

Surface and Volume Properties
Accessible surface: 533.637	Positive charged surface: 310.693	Negative charged surface: 212.382	Volume: 285.625
Hydrophobic surface: 491.535	Hydrophilic surface: 42.102

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.