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COMGENEX-ZINC06713221

 MMsINC code: MMs01192309
Type: Neutral
Formula: C23H35N3O3
SMILES:   O(CCCNC(=O)c1cc(NC(=O)C2CCCCC2)ccc1N1CCCC1)CC
InChI:   InChI=1/C23H35N3O3/c1-2-29-16-8-13-24-23(28)20-17-19(11-12-21(20)26-14-6-7-15-26)25-22(27)18-9-4-3-5-10-18/h11-12,17-18H,2-10,13-16H2,1H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.551 g/mol  logS: -4.73903  SlogP: 3.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360843  Sterimol/B1: 2.01074  Sterimol/B2: 3.2411  Sterimol/B3: 3.64548
  Sterimol/B4: 13.4274  Sterimol/L: 19.571 
 
 Surface and Volume Properties
  Accessible surface: 760.17  Positive charged surface: 605.993  Negative charged surface: 154.178  Volume: 414.625
  Hydrophobic surface: 650.789  Hydrophilic surface: 109.381
 
 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.