MMsINC Database Search


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MMsINC code: MMs01532453

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

O=C(C)c1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)cc1

InChI:

InChI=1/C23H21NO2/c1-17(25)18-12-14-21(15-13-18)24-23(26)16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.501 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.25299	SlogP: 5.0499	Reactive groups: 0

Topological Properties
Globularity: 0.111185	Sterimol/B1: 2.93794	Sterimol/B2: 4.09738	Sterimol/B3: 5.4162
Sterimol/B4: 5.84752	Sterimol/L: 18.1387

Surface and Volume Properties
Accessible surface: 625.942	Positive charged surface: 358.702	Negative charged surface: 267.239	Volume: 349.5
Hydrophobic surface: 555.964	Hydrophilic surface: 69.978

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: 1

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Ions/Tautomers related molecules: no related molecules available.