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MMsINC code: MMs00761343

Type: Ionized
Formula: C₁₃H₁₇N₂O₂-

SMILES:

O=C([O-])c1cc(N)c(N2CCCCCC2)cc1

InChI:

InChI=1/C13H18N2O2/c14-11-9-10(13(16)17)5-6-12(11)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6925 kcal/mol

Physical Properties
Molecular Weight: 233.291 g/mol	logS: -2.21894	SlogP: 1.0127	Reactive groups: 0

Topological Properties
Globularity: 0.130647	Sterimol/B1: 2.49728	Sterimol/B2: 3.31193	Sterimol/B3: 4.23395
Sterimol/B4: 5.49497	Sterimol/L: 13.7017

Surface and Volume Properties
Accessible surface: 442.01	Positive charged surface: 294.675	Negative charged surface: 147.334	Volume: 232.75
Hydrophobic surface: 303.285	Hydrophilic surface: 138.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00761342
CHEMBRIDGE-ZINC04079154