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COMGENEX-ZINC04417570

 MMsINC code: MMs01137432
Type: Neutral
Formula: C23H34N4O4
SMILES:   O(C(=O)CNC(=O)Nc1cc(C(=O)N2CCCCC2)c(N2CCC(CC2)C)cc1)CC
InChI:   InChI=1/C23H34N4O4/c1-3-31-21(28)16-24-23(30)25-18-7-8-20(26-13-9-17(2)10-14-26)19(15-18)22(29)27-11-5-4-6-12-27/h7-8,15,17H,3-6,9-14,16H2,1-2H3,(H2,24,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.549 g/mol  logS: -4.15464  SlogP: 3.2336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492358  Sterimol/B1: 3.03151  Sterimol/B2: 4.52263  Sterimol/B3: 4.71557
  Sterimol/B4: 7.74926  Sterimol/L: 21.6651 
 
 Surface and Volume Properties
  Accessible surface: 748.449  Positive charged surface: 573.296  Negative charged surface: 175.153  Volume: 426.625
  Hydrophobic surface: 563.661  Hydrophilic surface: 184.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.