MMsINC Database Search


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MMsINC code: MMs02348151

Type: Neutral
Formula: C₂₂H₂₁NO₂

SMILES:

OC(Cc1ccccc1C(=O)NC)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO2/c1-23-21(24)20-15-9-8-10-17(20)16-22(25,18-11-4-2-5-12-18)19-13-6-3-7-14-19/h2-15,25H,16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.49 kcal/mol

Physical Properties
Molecular Weight: 331.415 g/mol	logS: -4.8993	SlogP: 3.83627	Reactive groups: 0

Topological Properties
Globularity: 0.189548	Sterimol/B1: 2.70626	Sterimol/B2: 4.31946	Sterimol/B3: 4.60623
Sterimol/B4: 8.27641	Sterimol/L: 14.0986

Surface and Volume Properties
Accessible surface: 573.258	Positive charged surface: 367.285	Negative charged surface: 205.974	Volume: 334.625
Hydrophobic surface: 513.319	Hydrophilic surface: 59.939

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.