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CHEMSTAR-ZINC02039001

 MMsINC code: MMs01079734
Type: Ionized
Formula: C12H17N2O+
SMILES:   O(C)c1cc2c([nH]cc2CC[NH2+]C)cc1
InChI:   InChI=1/C12H16N2O/c1-13-6-5-9-8-14-12-4-3-10(15-2)7-11(9)12/h3-4,7-8,13-14H,5-6H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.281 g/mol  logS: -1.50274  SlogP: 0.91217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527793  Sterimol/B1: 2.15422  Sterimol/B2: 3.34278  Sterimol/B3: 3.90945
  Sterimol/B4: 6.58835  Sterimol/L: 13.5616 
 
 Surface and Volume Properties
  Accessible surface: 452.676  Positive charged surface: 363.497  Negative charged surface: 84.6027  Volume: 219
  Hydrophobic surface: 335.148  Hydrophilic surface: 117.528
 
 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
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Parent related molecule:


MMs01079733
CHEMSTAR-ZINC02039001