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COMGENEX-ZINC06687413

 MMsINC code: MMs01181745
Type: Neutral
Formula: C15H25N3O5
SMILES:   O=C1NCCN1CCN(CC1CC1C(OCC)=O)C(=O)COC
InChI:   InChI=1/C15H25N3O5/c1-3-23-14(20)12-8-11(12)9-18(13(19)10-22-2)7-6-17-5-4-16-15(17)21/h11-12H,3-10H2,1-2H3,(H,16,21)/t11-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=52.3721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.381 g/mol  logS: -0.7752  SlogP: -0.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512926  Sterimol/B1: 2.91862  Sterimol/B2: 2.95806  Sterimol/B3: 3.28436
  Sterimol/B4: 10.9089  Sterimol/L: 16.5876 
 
 Surface and Volume Properties
  Accessible surface: 626.01  Positive charged surface: 493.131  Negative charged surface: 132.879  Volume: 317.25
  Hydrophobic surface: 434.06  Hydrophilic surface: 191.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.