MMsINC Database Search


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MMsINC code: MMs02635978

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(\C=C\c1c2c(n(c1)Cc1ccccc1)cccc2)C

InChI:

InChI=1/C19H17NO/c1-15(21)11-12-17-14-20(13-16-7-3-2-4-8-16)19-10-6-5-9-18(17)19/h2-12,14H,13H2,1H3/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6149 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -4.15478	SlogP: 4.5582	Reactive groups: 1

Topological Properties
Globularity: 0.0864472	Sterimol/B1: 3.3837	Sterimol/B2: 3.82231	Sterimol/B3: 3.94685
Sterimol/B4: 8.29159	Sterimol/L: 14.8328

Surface and Volume Properties
Accessible surface: 534.344	Positive charged surface: 282.686	Negative charged surface: 246.355	Volume: 289
Hydrophobic surface: 472.084	Hydrophilic surface: 62.26

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.