MMsINC Database Search


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MMsINC code: MMs03945503

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

Oc1ccc2c(cccc2)c1\C=N\c1cc(ccc1)C

InChI:

InChI=1/C18H15NO/c1-13-5-4-7-15(11-13)19-12-17-16-8-3-2-6-14(16)9-10-18(17)20/h2-12,20H,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.981 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -5.29947	SlogP: 4.60442	Reactive groups: 0

Topological Properties
Globularity: 0.0352816	Sterimol/B1: 2.52118	Sterimol/B2: 4.11787	Sterimol/B3: 4.30654
Sterimol/B4: 5.5878	Sterimol/L: 15.5805

Surface and Volume Properties
Accessible surface: 510.237	Positive charged surface: 286.396	Negative charged surface: 213.537	Volume: 268.25
Hydrophobic surface: 460.718	Hydrophilic surface: 49.519

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.