MMsINC Database Search


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MMsINC code: MMs02640951

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

InChI=1/C18H15NO2/c1-2-13-16(18(20)21)14-10-6-7-11-15(14)19-17(13)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2693 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -5.27414	SlogP: 2.82767	Reactive groups: 0

Topological Properties
Globularity: 0.116465	Sterimol/B1: 2.33623	Sterimol/B2: 2.63513	Sterimol/B3: 4.67112
Sterimol/B4: 7.61582	Sterimol/L: 14.2136

Surface and Volume Properties
Accessible surface: 502.479	Positive charged surface: 250.857	Negative charged surface: 245.723	Volume: 273.625
Hydrophobic surface: 397.301	Hydrophilic surface: 105.178

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:

MMs02640950
PUBCHEM-ZINC00216486