MMsINC Database Search


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MMsINC code: MMs00604242

Type: Neutral
Formula: C₂₃H₂₃NO₂

SMILES:

Oc1cc(ccc1C(CC(=O)Nc1ccccc1C)c1ccccc1)C

InChI:

InChI=1/C23H23NO2/c1-16-12-13-19(22(25)14-16)20(18-9-4-3-5-10-18)15-23(26)24-21-11-7-6-8-17(21)2/h3-14,20,25H,15H2,1-2H3,(H,24,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.135 kcal/mol

Physical Properties
Molecular Weight: 345.442 g/mol	logS: -5.21316	SlogP: 5.16974	Reactive groups: 0

Topological Properties
Globularity: 0.100561	Sterimol/B1: 3.20603	Sterimol/B2: 4.07374	Sterimol/B3: 4.70313
Sterimol/B4: 8.5575	Sterimol/L: 17.3045

Surface and Volume Properties
Accessible surface: 627.923	Positive charged surface: 373.078	Negative charged surface: 254.845	Volume: 353.625
Hydrophobic surface: 565.664	Hydrophilic surface: 62.259

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.