MMsINC Database Search


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MMsINC code: MMs01522795

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

O(C(C(=O)NC(c1ccccc1)c1ccccc1)C)c1cc(ccc1)C

InChI:

InChI=1/C23H23NO2/c1-17-10-9-15-21(16-17)26-18(2)23(25)24-22(19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,18,22H,1-2H3,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3836 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.94476	SlogP: 4.76362	Reactive groups: 0

Topological Properties
Globularity: 0.107115	Sterimol/B1: 3.41333	Sterimol/B2: 4.04273	Sterimol/B3: 4.95505
Sterimol/B4: 7.5201	Sterimol/L: 15.6863

Surface and Volume Properties
Accessible surface: 643.255	Positive charged surface: 361.491	Negative charged surface: 281.764	Volume: 356.25
Hydrophobic surface: 588.416	Hydrophilic surface: 54.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.