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ENAMINE-ZINC06389970

 MMsINC code: MMs01662780
Type: Neutral
Formula: C23H27N3O5
SMILES:   O(C(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1)CC(=O)c1cc(n(CC=C)c1
C)C
InChI:   InChI=1/C23H27N3O5/c1-4-10-25-16(2)13-19(17(25)3)22(27)15-31-23(28)18-8-9-20(21(14-18)26(29)30)24-11-6-5-7-12-24/h4,8-9,13-14H,1,5-7,10-12,15H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.485 g/mol  logS: -4.79789  SlogP: 4.49554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232444  Sterimol/B1: 3.51593  Sterimol/B2: 3.55601  Sterimol/B3: 3.75523
  Sterimol/B4: 6.90635  Sterimol/L: 21.3 
 
 Surface and Volume Properties
  Accessible surface: 727.044  Positive charged surface: 444.077  Negative charged surface: 282.967  Volume: 407.25
  Hydrophobic surface: 523.301  Hydrophilic surface: 203.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.