MMsINC Database Search


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MMsINC code: MMs00913859

Type: Tautomer
Formula: C₂₅H₂₃NO₂

SMILES:

O(CCCn1cc(c2c1cccc2)C(=O)c1ccccc1)c1ccccc1C

InChI:

InChI=1/C25H23NO2/c1-19-10-5-8-15-24(19)28-17-9-16-26-18-22(21-13-6-7-14-23(21)26)25(27)20-11-3-2-4-12-20/h2-8,10-15,18H,9,16-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.538 kcal/mol

Physical Properties
Molecular Weight: 369.464 g/mol	logS: -5.84856	SlogP: 5.91622	Reactive groups: 0

Topological Properties
Globularity: 0.0850354	Sterimol/B1: 2.12656	Sterimol/B2: 6.07435	Sterimol/B3: 6.60342
Sterimol/B4: 7.47078	Sterimol/L: 17.8747

Surface and Volume Properties
Accessible surface: 682.683	Positive charged surface: 391.617	Negative charged surface: 285.692	Volume: 376.125
Hydrophobic surface: 645.339	Hydrophilic surface: 37.344

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

search links for this molecule:

Parent related molecule:

MMs00913858
CHEMDIV-ZINC03648884