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COMGENEX-ZINC06773445

 MMsINC code: MMs01205359
Type: Neutral
Formula: C23H31N3O4
SMILES:   O(C)c1ccc(-n2nc(CC)c(C(=O)N3CC(CCC3)C(OCC)=O)c2CC)cc1
InChI:   InChI=1/C23H31N3O4/c1-5-19-21(22(27)25-14-8-9-16(15-25)23(28)30-7-3)20(6-2)26(24-19)17-10-12-18(29-4)13-11-17/h10-13,16H,5-9,14-15H2,1-4H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=87.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.518 g/mol  logS: -3.70387  SlogP: 3.42094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859126  Sterimol/B1: 2.44056  Sterimol/B2: 4.28756  Sterimol/B3: 4.4393
  Sterimol/B4: 9.01572  Sterimol/L: 21.3768 
 
 Surface and Volume Properties
  Accessible surface: 721.568  Positive charged surface: 522.847  Negative charged surface: 198.721  Volume: 413.75
  Hydrophobic surface: 583.038  Hydrophilic surface: 138.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.