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COMGENEX-ZINC04527158

 MMsINC code: MMs01145232
Type: Neutral
Formula: C15H29N3O2
SMILES:   O=C(N1CC(N(CC1)C(=O)CCCC)C)C(N)C(C)C
InChI:   InChI=1/C15H29N3O2/c1-5-6-7-13(19)18-9-8-17(10-12(18)4)15(20)14(16)11(2)3/h11-12,14H,5-10,16H2,1-4H3/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=84.0523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.416 g/mol  logS: -1.86143  SlogP: 1.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091899  Sterimol/B1: 3.42758  Sterimol/B2: 3.68739  Sterimol/B3: 4.16153
  Sterimol/B4: 5.51859  Sterimol/L: 16.1106 
 
 Surface and Volume Properties
  Accessible surface: 540.079  Positive charged surface: 409.547  Negative charged surface: 130.532  Volume: 301.25
  Hydrophobic surface: 366.08  Hydrophilic surface: 173.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01145233
COMGENEX-ZINC04527158