MMsINC Database Search


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MMsINC code: MMs00784244

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

OC(C(=O)NCc1ccccc1)(c1ccccc1C)c1ccccc1C

InChI:

InChI=1/C23H23NO2/c1-17-10-6-8-14-20(17)23(26,21-15-9-7-11-18(21)2)22(25)24-16-19-12-4-3-5-13-19/h3-15,26H,16H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.102 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.81211	SlogP: 4.43364	Reactive groups: 0

Topological Properties
Globularity: 0.130129	Sterimol/B1: 2.39774	Sterimol/B2: 3.6492	Sterimol/B3: 4.55134
Sterimol/B4: 9.66787	Sterimol/L: 15.8405

Surface and Volume Properties
Accessible surface: 600.087	Positive charged surface: 346.248	Negative charged surface: 253.839	Volume: 351
Hydrophobic surface: 558.867	Hydrophilic surface: 41.22

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.