MMsINC Database Search


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MMsINC code: MMs02347754

Type: Ionized
Formula: C₁₅H₁₄NO₂-

SMILES:

O=C([O-])c1ccc(N(Cc2ccccc2)C)cc1

InChI:

InChI=1/C15H15NO2/c1-16(11-12-5-3-2-4-6-12)14-9-7-13(8-10-14)15(17)18/h2-10H,11H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2554 kcal/mol

Physical Properties
Molecular Weight: 240.282 g/mol	logS: -3.31004	SlogP: 1.9529	Reactive groups: 0

Topological Properties
Globularity: 0.127941	Sterimol/B1: 2.26203	Sterimol/B2: 3.01599	Sterimol/B3: 4.05516
Sterimol/B4: 7.03507	Sterimol/L: 14.4239

Surface and Volume Properties
Accessible surface: 464.798	Positive charged surface: 261.309	Negative charged surface: 203.489	Volume: 243.625
Hydrophobic surface: 368.1	Hydrophilic surface: 96.698

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02347753
NCID-ZINC01723488