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ACROSORGANICS-ZINC06661054

 MMsINC code: MMs00018880
Type: Ionized
Formula: C12H19N2O+
SMILES:   O(C)c1cc(N2CC[NH2+]CC2C)ccc1
InChI:   InChI=1/C12H18N2O/c1-10-9-13-6-7-14(10)11-4-3-5-12(8-11)15-2/h3-5,8,10,13H,6-7,9H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.297 g/mol  logS: -1.58127  SlogP: 0.4671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123141  Sterimol/B1: 2.17245  Sterimol/B2: 2.30993  Sterimol/B3: 4.68298
  Sterimol/B4: 6.14338  Sterimol/L: 12.5691 
 
 Surface and Volume Properties
  Accessible surface: 439.542  Positive charged surface: 366.383  Negative charged surface: 73.1585  Volume: 223.75
  Hydrophobic surface: 354.781  Hydrophilic surface: 84.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Parent related molecule:


MMs00018879
ACROSORGANICS-ZINC06661054