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MMsINC code: MMs00876064

Type: Ionized
Formula: C₁₈H₁₇N₂O₃-

SMILES:

O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)[O-])C1CCCC1

InChI:

InChI=1/C18H18N2O3/c1-19-14-9-5-4-8-12(14)15-13(18(22)23)10-20(17(21)16(15)19)11-6-2-3-7-11/h4-5,8-11H,2-3,6-7H2,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2678 kcal/mol

Physical Properties
Molecular Weight: 309.345 g/mol	logS: -3.37862	SlogP: 2.0267	Reactive groups: 0

Topological Properties
Globularity: 0.0502492	Sterimol/B1: 1.969	Sterimol/B2: 3.30322	Sterimol/B3: 3.49199
Sterimol/B4: 8.33161	Sterimol/L: 15.1956

Surface and Volume Properties
Accessible surface: 517.203	Positive charged surface: 303.972	Negative charged surface: 208.348	Volume: 291.5
Hydrophobic surface: 403.56	Hydrophilic surface: 113.643

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:

MMs00876063
CHEMDIV-ZINC02456096