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COMGENEX-ZINC04731981

 MMsINC code: MMs01155707
Type: Neutral
Formula: C20H36N4O6
SMILES:   O(C(C)(C)C)C(=O)NCCC(=O)N1CCN(CC1)C(=O)CCNC(OC(C)(C)C)=O
InChI:   InChI=1/C20H36N4O6/c1-19(2,3)29-17(27)21-9-7-15(25)23-11-13-24(14-12-23)16(26)8-10-22-18(28)30-20(4,5)6/h7-14H2,1-6H3,(H,21,27)(H,22,28)

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Potential Energy
Epot(MMFF94)=44.2224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.53 g/mol  logS: -2.09842  SlogP: 1.4868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193848  Sterimol/B1: 2.58565  Sterimol/B2: 4.17819  Sterimol/B3: 4.83945
  Sterimol/B4: 6.22338  Sterimol/L: 24.4225 
 
 Surface and Volume Properties
  Accessible surface: 781.858  Positive charged surface: 587.667  Negative charged surface: 194.191  Volume: 419.75
  Hydrophobic surface: 518.844  Hydrophilic surface: 263.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.