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COMGENEX-ZINC06869299

 MMsINC code: MMs01217723
Type: Neutral
Formula: C18H32N2O3
SMILES:   O1CC(N(C(=O)CC(C)C)C12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C18H32N2O3/c1-5-10-19-17(22)15-12-23-18(8-6-14(4)7-9-18)20(15)16(21)11-13(2)3/h13-15H,5-12H2,1-4H3,(H,19,22)/t14-,15-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=194.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.465 g/mol  logS: -3.93204  SlogP: 2.6925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977194  Sterimol/B1: 3.40931  Sterimol/B2: 4.31538  Sterimol/B3: 5.23679
  Sterimol/B4: 6.18233  Sterimol/L: 15.9737 
 
 Surface and Volume Properties
  Accessible surface: 576.048  Positive charged surface: 440.563  Negative charged surface: 135.486  Volume: 335.125
  Hydrophobic surface: 457.057  Hydrophilic surface: 118.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.