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MMsINC code: MMs02853735

Type: Ionized
Formula: C₁₂H₁₇N₂O+

SMILES:

O(C)c1cc2c([nH]cc2CCC[NH3+])cc1

InChI:

InChI=1/C12H16N2O/c1-15-10-4-5-12-11(7-10)9(8-14-12)3-2-6-13/h4-5,7-8,14H,2-3,6,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9581 kcal/mol

Physical Properties
Molecular Weight: 205.281 g/mol	logS: -1.62893	SlogP: 1.35097	Reactive groups: 0

Topological Properties
Globularity: 0.0581346	Sterimol/B1: 2.54871	Sterimol/B2: 2.94018	Sterimol/B3: 3.15728
Sterimol/B4: 7.55358	Sterimol/L: 12.8746

Surface and Volume Properties
Accessible surface: 452.94	Positive charged surface: 356.554	Negative charged surface: 91.6268	Volume: 218.125
Hydrophobic surface: 316.09	Hydrophilic surface: 136.85

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

search links for this molecule:

Parent related molecule:

MMs02853734
PUBCHEM-ZINC02018065