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COMGENEX-ZINC06770256

 MMsINC code: MMs01203439
Type: Neutral
Formula: C19H33N3O7
SMILES:   O=C1NCCN1CCN(CC1CC1C(OCC)=O)C(=O)COCCOCCOC
InChI:   InChI=1/C19H33N3O7/c1-3-29-18(24)16-12-15(16)13-22(7-6-21-5-4-20-19(21)25)17(23)14-28-11-10-27-9-8-26-2/h15-16H,3-14H2,1-2H3,(H,20,25)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=81.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.487 g/mol  logS: -1.06048  SlogP: -0.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709714  Sterimol/B1: 2.45213  Sterimol/B2: 3.44494  Sterimol/B3: 5.05855
  Sterimol/B4: 12.8601  Sterimol/L: 19.1095 
 
 Surface and Volume Properties
  Accessible surface: 791.841  Positive charged surface: 661.935  Negative charged surface: 129.906  Volume: 404
  Hydrophobic surface: 608.877  Hydrophilic surface: 182.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.