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MMsINC code: MMs02695193

Type: Ionized
Formula: C₁₆H₁₇N₂O₂-

SMILES:

O=C([O-])c1ccc(NCc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C16H18N2O2/c1-18(2)15-9-3-12(4-10-15)11-17-14-7-5-13(6-8-14)16(19)20/h3-10,17H,11H2,1-2H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0375 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -3.1065	SlogP: 1.9946	Reactive groups: 0

Topological Properties
Globularity: 0.0591315	Sterimol/B1: 2.25787	Sterimol/B2: 3.59092	Sterimol/B3: 3.72918
Sterimol/B4: 5.06191	Sterimol/L: 17.8629

Surface and Volume Properties
Accessible surface: 530.189	Positive charged surface: 339.064	Negative charged surface: 191.125	Volume: 273
Hydrophobic surface: 423.415	Hydrophilic surface: 106.774

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02695192
PUBCHEM-ZINC00506010