MMsINC Database Search


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MMsINC code: MMs00632254

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

O(CCn1cc(c2c1cccc2)C(=O)CC)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2652 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.80543	SlogP: 5.7326	Reactive groups: 0

Topological Properties
Globularity: 0.0891616	Sterimol/B1: 2.56326	Sterimol/B2: 4.70233	Sterimol/B3: 4.78738
Sterimol/B4: 9.38374	Sterimol/L: 18.0165

Surface and Volume Properties
Accessible surface: 637.757	Positive charged surface: 367.625	Negative charged surface: 254.049	Volume: 350
Hydrophobic surface: 577.748	Hydrophilic surface: 60.009

Pharmacophoric Properties
Hydrogen bond donors: 0	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.