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ACROSORGANICS-ZINC06661054

 MMsINC code: MMs00018879
Type: Neutral
Formula: C12H18N2O
SMILES:   O(C)c1cc(N2CCNCC2C)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/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -1.60566  SlogP: 1.4933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143574  Sterimol/B1: 2.2109  Sterimol/B2: 3.67564  Sterimol/B3: 3.91374
  Sterimol/B4: 5.88879  Sterimol/L: 13.0456 
 
 Surface and Volume Properties
  Accessible surface: 425.16  Positive charged surface: 340.52  Negative charged surface: 84.6399  Volume: 217.5
  Hydrophobic surface: 361.495  Hydrophilic surface: 63.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00018880
ACROSORGANICS-ZINC06661054