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COMGENEX-ZINC00252606

 MMsINC code: MMs01121067
Type: Neutral
Formula: C17H31N3O2
SMILES:   O=C(N1CCN(CC1)C(=O)C(N)C(CC)C)C1CCCCC1
InChI:   InChI=1/C17H31N3O2/c1-3-13(2)15(18)17(22)20-11-9-19(10-12-20)16(21)14-7-5-4-6-8-14/h13-15H,3-12,18H2,1-2H3/t13-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=80.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.454 g/mol  logS: -2.66439  SlogP: 1.6109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661769  Sterimol/B1: 2.28331  Sterimol/B2: 3.26419  Sterimol/B3: 4.2993
  Sterimol/B4: 6.04958  Sterimol/L: 17.2671 
 
 Surface and Volume Properties
  Accessible surface: 572.621  Positive charged surface: 436.462  Negative charged surface: 136.159  Volume: 325.625
  Hydrophobic surface: 439.461  Hydrophilic surface: 133.16
 
 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


MMs01121068
COMGENEX-ZINC00252606