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MMsINC code: MMs02826703

Type: Ionized
Formula: C₁₃H₁₉N₂O+

SMILES:

O(CC)c1cc2c([nH]cc2CC([NH3+])C)cc1

InChI:

InChI=1/C13H18N2O/c1-3-16-11-4-5-13-12(7-11)10(8-15-13)6-9(2)14/h4-5,7-9,15H,3,6,14H2,1-2H3/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5089 kcal/mol

Physical Properties
Molecular Weight: 219.308 g/mol	logS: -2.08158	SlogP: 1.73947	Reactive groups: 0

Topological Properties
Globularity: 0.0607522	Sterimol/B1: 2.57497	Sterimol/B2: 3.23092	Sterimol/B3: 3.38793
Sterimol/B4: 7.18376	Sterimol/L: 13.7723

Surface and Volume Properties
Accessible surface: 475.839	Positive charged surface: 350.875	Negative charged surface: 120.5	Volume: 236.375
Hydrophobic surface: 330.443	Hydrophilic surface: 145.396

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

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:

MMs02826702
PUBCHEM-ZINC01852841