MMsINC Database Search


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MMsINC code: MMs00829465

Type: Ionized
Formula: C₁₈H₁₄NO₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)-c1ccc(cc1)CC

InChI:

InChI=1/C18H15NO2/c1-2-12-7-9-13(10-8-12)17-11-15(18(20)21)14-5-3-4-6-16(14)19-17/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)=66.7028 kcal/mol

Physical Properties
Molecular Weight: 276.315 g/mol	logS: -5.58759	SlogP: 2.82767	Reactive groups: 0

Topological Properties
Globularity: 0.0258401	Sterimol/B1: 2.38577	Sterimol/B2: 3.72648	Sterimol/B3: 4.63703
Sterimol/B4: 5.59263	Sterimol/L: 16.489

Surface and Volume Properties
Accessible surface: 523.337	Positive charged surface: 268.74	Negative charged surface: 243.495	Volume: 272.25
Hydrophobic surface: 402.242	Hydrophilic surface: 121.095

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:

MMs00829464
CHEMDIV-ZINC00035543