MMsINC Database Search


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MMsINC code: MMs01894542

Type: Neutral
Formula: C₁₈H₁₅NO

SMILES:

O=C(\C=C\c1c2c(n(c1)C)cccc2)c1ccccc1

InChI:

InChI=1/C18H15NO/c1-19-13-15(16-9-5-6-10-17(16)19)11-12-18(20)14-7-3-2-4-8-14/h2-13H,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4061 kcal/mol

Physical Properties
Molecular Weight: 261.324 g/mol	logS: -4.14742	SlogP: 4.4336	Reactive groups: 1

Topological Properties
Globularity: 0.00272842	Sterimol/B1: 2.10778	Sterimol/B2: 2.11571	Sterimol/B3: 2.51279
Sterimol/B4: 7.51364	Sterimol/L: 16.557

Surface and Volume Properties
Accessible surface: 519.782	Positive charged surface: 274.605	Negative charged surface: 239.337	Volume: 271
Hydrophobic surface: 469.392	Hydrophilic surface: 50.39

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.