MMsINC Database Search


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MMsINC code: MMs00846895

Type: Ionized
Formula: C₁₉H₁₇N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C19H18N2O2/c1-12(2)13-7-9-14(10-8-13)20-18-11-16(19(22)23)15-5-3-4-6-17(15)21-18/h3-12H,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9316 kcal/mol

Physical Properties
Molecular Weight: 305.357 g/mol	logS: -5.63921	SlogP: 3.4653	Reactive groups: 0

Topological Properties
Globularity: 0.032387	Sterimol/B1: 2.19109	Sterimol/B2: 4.9097	Sterimol/B3: 4.98422
Sterimol/B4: 5.66572	Sterimol/L: 16.0091

Surface and Volume Properties
Accessible surface: 565.39	Positive charged surface: 310.911	Negative charged surface: 248.615	Volume: 303.375
Hydrophobic surface: 411.635	Hydrophilic surface: 153.755

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00846894
CHEMDIV-ZINC00257763