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COMGENEX-ZINC06832916

 MMsINC code: MMs01212212
Type: Neutral
Formula: C21H36N2O4
SMILES:   O1CCCC1CNC(=O)C1N(C(=O)CC(C)(C)C)C2(OC1)CCC(CC2)C
InChI:   InChI=1/C21H36N2O4/c1-15-7-9-21(10-8-15)23(18(24)12-20(2,3)4)17(14-27-21)19(25)22-13-16-6-5-11-26-16/h15-17H,5-14H2,1-4H3,(H,22,25)/t15-,16-,17-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=87.6448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.529 g/mol  logS: -4.6133  SlogP: 2.8516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109001  Sterimol/B1: 2.14083  Sterimol/B2: 3.16901  Sterimol/B3: 4.91338
  Sterimol/B4: 12.0293  Sterimol/L: 15.8542 
 
 Surface and Volume Properties
  Accessible surface: 673.126  Positive charged surface: 531.846  Negative charged surface: 141.281  Volume: 390.625
  Hydrophobic surface: 561.94  Hydrophilic surface: 111.186
 
 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.