MMsINC Database Search


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MMsINC code: MMs00663734

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

O(C(=O)Cc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)C

InChI:

InChI=1/C23H21NO3/c1-27-21(25)16-17-12-14-20(15-13-17)24-23(26)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/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)=121.589 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -5.502	SlogP: 4.17267	Reactive groups: 1

Topological Properties
Globularity: 0.0752017	Sterimol/B1: 2.92956	Sterimol/B2: 4.84914	Sterimol/B3: 5.19716
Sterimol/B4: 6.46838	Sterimol/L: 17.7644

Surface and Volume Properties
Accessible surface: 650.821	Positive charged surface: 411.832	Negative charged surface: 238.99	Volume: 358.5
Hydrophobic surface: 588.549	Hydrophilic surface: 62.272

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.