MMsINC Database Search


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MMsINC code: MMs02893562

Type: Ionized
Formula: C₂₂H₁₆NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2C)C)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H17NO2/c1-13-9-14(2)21-18(10-13)19(22(24)25)12-20(23-21)17-8-7-15-5-3-4-6-16(15)11-17/h3-12H,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1997 kcal/mol

Physical Properties
Molecular Weight: 326.375 g/mol	logS: -7.11072	SlogP: 4.03534	Reactive groups: 0

Topological Properties
Globularity: 0.0195352	Sterimol/B1: 2.86455	Sterimol/B2: 3.18118	Sterimol/B3: 4.56893
Sterimol/B4: 6.81558	Sterimol/L: 17.2271

Surface and Volume Properties
Accessible surface: 571.308	Positive charged surface: 281.434	Negative charged surface: 268.504	Volume: 323.5
Hydrophobic surface: 475.755	Hydrophilic surface: 95.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02893561
PUBCHEM-ZINC02525914