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COMGENEX-ZINC04630134

 MMsINC code: MMs01152424
Type: Neutral
Formula: C25H33N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)c2ccc(cc2)CCCC)ccc1N1CCCC1)C
InChI:   InChI=1/C25H33N3O3/c1-3-4-7-19-8-10-20(11-9-19)24(29)27-21-12-13-23(28-15-5-6-16-28)22(18-21)25(30)26-14-17-31-2/h8-13,18H,3-7,14-17H2,1-2H3,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -6.14301  SlogP: 4.25787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386833  Sterimol/B1: 2.38143  Sterimol/B2: 5.08414  Sterimol/B3: 5.16926
  Sterimol/B4: 8.17708  Sterimol/L: 21.4126 
 
 Surface and Volume Properties
  Accessible surface: 784.926  Positive charged surface: 592.704  Negative charged surface: 192.222  Volume: 432.625
  Hydrophobic surface: 678.603  Hydrophilic surface: 106.323
 
 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.