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MMsINC code: MMs02849898

Type: Ionized
Formula: C₁₂H₁₇N₂O₂+

SMILES:

O(C)c1cc2c([nH]cc2CC([NH3+])C)cc1O

InChI:

InChI=1/C12H16N2O2/c1-7(13)3-8-6-14-10-5-11(15)12(16-2)4-9(8)10/h4-7,14-15H,3,13H2,1-2H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5346 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -1.39242	SlogP: 1.05497	Reactive groups: 0

Topological Properties
Globularity: 0.0831297	Sterimol/B1: 3.06566	Sterimol/B2: 3.18364	Sterimol/B3: 3.41396
Sterimol/B4: 6.96219	Sterimol/L: 12.2016

Surface and Volume Properties
Accessible surface: 448.978	Positive charged surface: 345.333	Negative charged surface: 100.044	Volume: 223.5
Hydrophobic surface: 283.668	Hydrophilic surface: 165.31

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

MMs02849897
PUBCHEM-ZINC02012154