MMsINC Database Search


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MMsINC code: MMs00862031

Type: Ionized
Formula: C₁₉H₁₅N₂O₂-

SMILES:

O=C([O-])c1ccc(N2CCc3cc4c(nc23)cc(cc4)C)cc1

InChI:

InChI=1/C19H16N2O2/c1-12-2-3-14-11-15-8-9-21(18(15)20-17(14)10-12)16-6-4-13(5-7-16)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3559 kcal/mol

Physical Properties
Molecular Weight: 303.341 g/mol	logS: -4.92359	SlogP: 2.60089	Reactive groups: 0

Topological Properties
Globularity: 0.0132261	Sterimol/B1: 2.43922	Sterimol/B2: 2.78261	Sterimol/B3: 2.84404
Sterimol/B4: 8.4056	Sterimol/L: 16.1256

Surface and Volume Properties
Accessible surface: 539.494	Positive charged surface: 297.181	Negative charged surface: 237.148	Volume: 293
Hydrophobic surface: 425.51	Hydrophilic surface: 113.984

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:

MMs00862030
CHEMDIV-ZINC01063436