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MMsINC code: MMs00575703

Type: Ionized
Formula: C₁₃H₁₉N₂O₂+

SMILES:

O1CC[NH+](CC1)CC\C(=N\O)\c1ccccc1

InChI:

InChI=1/C13H18N2O2/c16-14-13(12-4-2-1-3-5-12)6-7-15-8-10-17-11-9-15/h1-5,16H,6-11H2/p+1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5428 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -1.55191	SlogP: 0.1701	Reactive groups: 0

Topological Properties
Globularity: 0.0663636	Sterimol/B1: 3.12677	Sterimol/B2: 3.18356	Sterimol/B3: 3.59741
Sterimol/B4: 6.60798	Sterimol/L: 14.3254

Surface and Volume Properties
Accessible surface: 475.361	Positive charged surface: 347.861	Negative charged surface: 127.5	Volume: 243.625
Hydrophobic surface: 375.681	Hydrophilic surface: 99.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

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Parent related molecule:

MMs00575702
CHEMBLOCK-ZINC04743645