MMsINC Database Search


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MMsINC code: MMs00734133

Type: Neutral
Formula: C₂₃H₂₁NO₂

SMILES:

O(CCn1c2c(cccc2)c(C(=O)C)c1C)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4029 kcal/mol

Physical Properties
Molecular Weight: 343.426 g/mol	logS: -5.91705	SlogP: 5.65092	Reactive groups: 0

Topological Properties
Globularity: 0.0990023	Sterimol/B1: 2.14638	Sterimol/B2: 3.62197	Sterimol/B3: 5.85995
Sterimol/B4: 8.46375	Sterimol/L: 17.6884

Surface and Volume Properties
Accessible surface: 613.045	Positive charged surface: 337.714	Negative charged surface: 259.644	Volume: 346.125
Hydrophobic surface: 573.101	Hydrophilic surface: 39.944

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.