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MMsINC code: MMs00846878

Type: Ionized
Formula: C₁₈H₁₅N₂O₂-

SMILES:

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

InChI:

InChI=1/C18H16N2O2/c1-2-12-7-9-13(10-8-12)19-17-11-15(18(21)22)14-5-3-4-6-16(14)20-17/h3-11H,2H2,1H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0214 kcal/mol

Physical Properties
Molecular Weight: 291.33 g/mol	logS: -5.12399	SlogP: 2.90427	Reactive groups: 0

Topological Properties
Globularity: 0.0238198	Sterimol/B1: 2.26443	Sterimol/B2: 3.75983	Sterimol/B3: 4.70796
Sterimol/B4: 5.98106	Sterimol/L: 16.2466

Surface and Volume Properties
Accessible surface: 545.301	Positive charged surface: 292.02	Negative charged surface: 247.54	Volume: 285.625
Hydrophobic surface: 403.786	Hydrophilic surface: 141.515

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

search links for this molecule:

Parent related molecule:

MMs00846877
CHEMDIV-ZINC00257709