MMsINC Database Search


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MMsINC code: MMs02553914

Type: Ionized
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C([O-])c1ccc(\N=C\c2ccc([N+](C)(C)C)cc2)cc1

InChI:

InChI=1/C17H18N2O2/c1-19(2,3)16-10-4-13(5-11-16)12-18-15-8-6-14(7-9-15)17(20)21/h4-12H,1-3H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.3365	SlogP: 1.9974	Reactive groups: 0

Topological Properties
Globularity: 0.0571171	Sterimol/B1: 2.51509	Sterimol/B2: 2.95089	Sterimol/B3: 4.44009
Sterimol/B4: 4.79054	Sterimol/L: 17.7016

Surface and Volume Properties
Accessible surface: 549.791	Positive charged surface: 359.641	Negative charged surface: 190.15	Volume: 290.125
Hydrophobic surface: 391.703	Hydrophilic surface: 158.088

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

MMs02553913
OTAVA-ZINC00083974