MMsINC Database Search


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MMsINC code: MMs02740518

Type: Ionized
Formula: C₁₉H₁₆NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)CC)-c1ccc(cc1)C

InChI:

InChI=1/C19H17NO2/c1-3-13-6-9-17-15(10-13)16(19(21)22)11-18(20-17)14-7-4-12(2)5-8-14/h4-11H,3H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9876 kcal/mol

Physical Properties
Molecular Weight: 290.342 g/mol	logS: -6.06151	SlogP: 3.13609	Reactive groups: 0

Topological Properties
Globularity: 0.0239264	Sterimol/B1: 2.15499	Sterimol/B2: 3.54763	Sterimol/B3: 3.6194
Sterimol/B4: 6.37048	Sterimol/L: 17.3963

Surface and Volume Properties
Accessible surface: 549.016	Positive charged surface: 298.398	Negative charged surface: 240.483	Volume: 291.125
Hydrophobic surface: 426.57	Hydrophilic surface: 122.446

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:

MMs02740517
PUBCHEM-ZINC00874560