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LOPAC-ZINC02572146

 MMsINC code: MMs02125786
Type: Ionized
Formula: C11H15N2O+
SMILES:   Oc1cc2c([nH]c(C)c2CC[NH3+])cc1
InChI:   InChI=1/C11H14N2O/c1-7-9(4-5-12)10-6-8(14)2-3-11(10)13-7/h2-3,6,13-14H,4-5,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.254 g/mol  logS: -1.32822  SlogP: 0.96629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054471  Sterimol/B1: 2.48751  Sterimol/B2: 2.60726  Sterimol/B3: 2.88336
  Sterimol/B4: 7.12224  Sterimol/L: 11.8098 
 
 Surface and Volume Properties
  Accessible surface: 415.207  Positive charged surface: 293.126  Negative charged surface: 117.641  Volume: 198.125
  Hydrophobic surface: 257.146  Hydrophilic surface: 158.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Parent related molecule:


MMs02125785
LOPAC-ZINC02572146