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MMsINC code: MMs01002034

Type: Ionized
Formula: C₁₈H₁₇N₂O₃-

SMILES:

O=C1N(Cc2c1nc1c(cccc1)c2C(=O)[O-])C1CCCCC1

InChI:

InChI=1/C18H18N2O3/c21-17-16-13(10-20(17)11-6-2-1-3-7-11)15(18(22)23)12-8-4-5-9-14(12)19-16/h4-5,8-9,11H,1-3,6-7,10H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.669 kcal/mol

Physical Properties
Molecular Weight: 309.345 g/mol	logS: -3.98987	SlogP: 2.1532	Reactive groups: 0

Topological Properties
Globularity: 0.0571921	Sterimol/B1: 3.61918	Sterimol/B2: 3.68146	Sterimol/B3: 4.31928
Sterimol/B4: 5.41659	Sterimol/L: 16.3469

Surface and Volume Properties
Accessible surface: 528.498	Positive charged surface: 315.574	Negative charged surface: 207.388	Volume: 291
Hydrophobic surface: 391.635	Hydrophilic surface: 136.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01002033
CHEMDIV-ZINC06724966