MMsINC Database Search


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MMsINC code: MMs00539647

Type: Neutral
Formula: C₂₈H₂₁NO₂

SMILES:

Oc1cc2c(n(Cc3ccccc3)c(-c3ccccc3)c2C(=O)c2ccccc2)cc1

InChI:

InChI=1/C28H21NO2/c30-23-16-17-25-24(18-23)26(28(31)22-14-8-3-9-15-22)27(21-12-6-2-7-13-21)29(25)19-20-10-4-1-5-11-20/h1-18,30H,19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.792 kcal/mol

Physical Properties
Molecular Weight: 403.481 g/mol	logS: -7.44273	SlogP: 6.5596	Reactive groups: 0

Topological Properties
Globularity: 0.149435	Sterimol/B1: 3.10651	Sterimol/B2: 5.15366	Sterimol/B3: 6.12545
Sterimol/B4: 8.28046	Sterimol/L: 15.8922

Surface and Volume Properties
Accessible surface: 658.65	Positive charged surface: 356.635	Negative charged surface: 298.841	Volume: 404.875
Hydrophobic surface: 574.283	Hydrophilic surface: 84.367

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.