MMsINC Database Search


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MMsINC code: MMs02973886

Type: Neutral
Formula: C₂₇H₂₃NO₂

SMILES:

o1cccc1\C=C(/C(=O)N(Cc1ccccc1)Cc1ccccc1)\c1ccccc1

InChI:

InChI=1/C27H23NO2/c29-27(26(19-25-17-10-18-30-25)24-15-8-3-9-16-24)28(20-22-11-4-1-5-12-22)21-23-13-6-2-7-14-23/h1-19H,20-21H2/b26-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.157 kcal/mol

Physical Properties
Molecular Weight: 393.486 g/mol	logS: -6.9957	SlogP: 6.582	Reactive groups: 0

Topological Properties
Globularity: 0.222049	Sterimol/B1: 4.10749	Sterimol/B2: 4.23804	Sterimol/B3: 5.05613
Sterimol/B4: 8.98178	Sterimol/L: 15.7177

Surface and Volume Properties
Accessible surface: 642.909	Positive charged surface: 359.281	Negative charged surface: 283.628	Volume: 400.625
Hydrophobic surface: 614.234	Hydrophilic surface: 28.675

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.