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ENAMINE-ZINC04218822

 MMsINC code: MMs01535865
Type: Neutral
Formula: C12H23N3O
SMILES:   O=C(N1CCCCCC1)CN1CCNCC1
InChI:   InChI=1/C12H23N3O/c16-12(11-14-9-5-13-6-10-14)15-7-3-1-2-4-8-15/h13H,1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.336 g/mol  logS: -0.42671  SlogP: 0.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0978775  Sterimol/B1: 2.54042  Sterimol/B2: 2.95304  Sterimol/B3: 4.56161
  Sterimol/B4: 4.92753  Sterimol/L: 13.372 
 
 Surface and Volume Properties
  Accessible surface: 451.005  Positive charged surface: 394.296  Negative charged surface: 56.709  Volume: 239.625
  Hydrophobic surface: 398.294  Hydrophilic surface: 52.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01535866
ENAMINE-ZINC04218822