MMsINC Database Search


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MMsINC code: MMs00292314

Type: Neutral
Formula: C₂₃H₁₉NO₂

SMILES:

o1c2c(nc1\C=C\c1ccc(OCC)cc1)cc(cc2)-c1ccccc1

InChI:

InChI=1/C23H19NO2/c1-2-25-20-12-8-17(9-13-20)10-15-23-24-21-16-19(11-14-22(21)26-23)18-6-4-3-5-7-18/h3-16H,2H2,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2206 kcal/mol

Physical Properties
Molecular Weight: 341.41 g/mol	logS: -6.89796	SlogP: 6.0639	Reactive groups: 0

Topological Properties
Globularity: 0.00188419	Sterimol/B1: 2.37473	Sterimol/B2: 2.37576	Sterimol/B3: 3.56608
Sterimol/B4: 5.83513	Sterimol/L: 22.7475

Surface and Volume Properties
Accessible surface: 645.497	Positive charged surface: 350.812	Negative charged surface: 283.886	Volume: 346.25
Hydrophobic surface: 568.28	Hydrophilic surface: 77.217

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.