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COMGENEX-ZINC04189041

 MMsINC code: MMs01130356
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(CCNC(=O)c1cc(NC(=O)c2ccc(cc2)C)ccc1N1CCCCC1)C
InChI:   InChI=1/C23H29N3O3/c1-17-6-8-18(9-7-17)22(27)25-19-10-11-21(26-13-4-3-5-14-26)20(16-19)23(28)24-12-15-29-2/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.79912  SlogP: 3.61382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421602  Sterimol/B1: 3.36586  Sterimol/B2: 3.57885  Sterimol/B3: 3.96765
  Sterimol/B4: 9.65217  Sterimol/L: 19.3412 
 
 Surface and Volume Properties
  Accessible surface: 722.61  Positive charged surface: 532.197  Negative charged surface: 190.413  Volume: 398.625
  Hydrophobic surface: 651.505  Hydrophilic surface: 71.105
 
 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.