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COMGENEX-ZINC04753116

 MMsINC code: MMs01157650
Type: Neutral
Formula: C15H30N4O2
SMILES:   O=C(N1CCN(CC1)C(=O)NCCCC)C(N)C(CC)C
InChI:   InChI=1/C15H30N4O2/c1-4-6-7-17-15(21)19-10-8-18(9-11-19)14(20)13(16)12(3)5-2/h12-13H,4-11,16H2,1-3H3,(H,17,21)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=45.6982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.431 g/mol  logS: -1.69529  SlogP: 1.0137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512054  Sterimol/B1: 3.19309  Sterimol/B2: 4.15365  Sterimol/B3: 4.47367
  Sterimol/B4: 4.66712  Sterimol/L: 18.3074 
 
 Surface and Volume Properties
  Accessible surface: 579.947  Positive charged surface: 453.524  Negative charged surface: 126.424  Volume: 312.875
  Hydrophobic surface: 409.425  Hydrophilic surface: 170.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01157651
COMGENEX-ZINC04753116