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COMGENEX-ZINC06687412

 MMsINC code: MMs01181744
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)=56.2994 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: 0.083969  Sterimol/B1: 2.2436  Sterimol/B2: 2.5813  Sterimol/B3: 4.65157
  Sterimol/B4: 11.2275  Sterimol/L: 16.4044 
 
 Surface and Volume Properties
  Accessible surface: 621.303  Positive charged surface: 497.242  Negative charged surface: 124.061  Volume: 318.5
  Hydrophobic surface: 444.833  Hydrophilic surface: 176.47
 
 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.