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COMGENEX-ZINC06833296

 MMsINC code: MMs01212587
Type: Neutral
Formula: C20H36N2O3
SMILES:   O1CC(N(C(=O)CC(C)(C)C)C12CCC(CC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C20H36N2O3/c1-7-15(3)21-18(24)16-13-25-20(10-8-14(2)9-11-20)22(16)17(23)12-19(4,5)6/h14-16H,7-13H2,1-6H3,(H,21,24)/t14-,15-,16-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=102.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.519 g/mol  logS: -4.77447  SlogP: 3.4711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964374  Sterimol/B1: 3.2046  Sterimol/B2: 3.21068  Sterimol/B3: 4.3397
  Sterimol/B4: 8.69863  Sterimol/L: 15.6347 
 
 Surface and Volume Properties
  Accessible surface: 628.602  Positive charged surface: 473.975  Negative charged surface: 154.626  Volume: 371
  Hydrophobic surface: 486.149  Hydrophilic surface: 142.453
 
 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: no related molecules available.