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PUBCHEM-ZINC02583722

 MMsINC code: MMs02904449
Type: Neutral
Formula: C12H18N2O
SMILES:   O=C(NCCCCCN)c1ccccc1
InChI:   InChI=1/C12H18N2O/c13-9-5-2-6-10-14-12(15)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.289 g/mol  logS: -1.82768  SlogP: 1.5454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145093  Sterimol/B1: 2.39204  Sterimol/B2: 2.4649  Sterimol/B3: 3.32654
  Sterimol/B4: 4.86046  Sterimol/L: 16.9026 
 
 Surface and Volume Properties
  Accessible surface: 472.575  Positive charged surface: 330.663  Negative charged surface: 141.913  Volume: 222.25
  Hydrophobic surface: 361.518  Hydrophilic surface: 111.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02904450
PUBCHEM-ZINC02583722