MMsINC Database Search


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MMsINC code: MMs00113913

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

o1c(ccc1\C=N\c1ccc(cc1)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5423 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -5.93029	SlogP: 5.00562	Reactive groups: 0

Topological Properties
Globularity: 0.0153244	Sterimol/B1: 2.76368	Sterimol/B2: 2.85116	Sterimol/B3: 4.1348
Sterimol/B4: 5.44896	Sterimol/L: 17.7745

Surface and Volume Properties
Accessible surface: 542.429	Positive charged surface: 303.94	Negative charged surface: 238.489	Volume: 269.875
Hydrophobic surface: 515.644	Hydrophilic surface: 26.785

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.