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ENAMINE-ZINC04863644

 MMsINC code: MMs01558328
Type: Neutral
Formula: C22H36N6O2
SMILES:   O=C(NC1CCCCC1)N(CCC#N)CCN(CCC#N)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H36N6O2/c23-13-7-15-27(21(29)25-19-9-3-1-4-10-19)17-18-28(16-8-14-24)22(30)26-20-11-5-2-6-12-20/h19-20H,1-12,15-18H2,(H,25,29)(H,26,30)

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Potential Energy
Epot(MMFF94)=-9.40138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.57 g/mol  logS: -2.867  SlogP: 3.50237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310846  Sterimol/B1: 2.82935  Sterimol/B2: 3.5223  Sterimol/B3: 6.62493
  Sterimol/B4: 8.4874  Sterimol/L: 20.4404 
 
 Surface and Volume Properties
  Accessible surface: 758.383  Positive charged surface: 554.508  Negative charged surface: 203.875  Volume: 429.875
  Hydrophobic surface: 554.867  Hydrophilic surface: 203.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.