MMsINC Database Search


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MMsINC code: MMs02554191

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C23H21NO2/c1-2-26-21-15-13-20(14-16-21)24-23(25)22(19-11-7-4-8-12-19)17-18-9-5-3-6-10-18/h3-17H,2H2,1H3,(H,24,25)/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.328 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -6.01577	SlogP: 5.2646	Reactive groups: 0

Topological Properties
Globularity: 0.035916	Sterimol/B1: 3.20384	Sterimol/B2: 4.08297	Sterimol/B3: 4.34222
Sterimol/B4: 6.17477	Sterimol/L: 19.339

Surface and Volume Properties
Accessible surface: 632.644	Positive charged surface: 383.487	Negative charged surface: 249.157	Volume: 351.125
Hydrophobic surface: 569.672	Hydrophilic surface: 62.972

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.