MMsINC Database Search


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MMsINC code: MMs00591626

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0874 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -6.13277	SlogP: 4.62907	Reactive groups: 0

Topological Properties
Globularity: 0.0728323	Sterimol/B1: 3.75133	Sterimol/B2: 4.65843	Sterimol/B3: 4.82303
Sterimol/B4: 6.24888	Sterimol/L: 18.0424

Surface and Volume Properties
Accessible surface: 665.408	Positive charged surface: 387.504	Negative charged surface: 277.904	Volume: 358
Hydrophobic surface: 598.5	Hydrophilic surface: 66.908

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.