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COMGENEX-ZINC04506615

 MMsINC code: MMs01142806
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(C)c1ccc(NC(=O)CNC(=O)CN(Cc2ccccc2)C(=O)C(CC)C)cc1
InChI:   InChI=1/C23H29N3O4/c1-4-17(2)23(29)26(15-18-8-6-5-7-9-18)16-22(28)24-14-21(27)25-19-10-12-20(30-3)13-11-19/h5-13,17H,4,14-16H2,1-3H3,(H,24,28)(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -4.57052  SlogP: 3.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668471  Sterimol/B1: 2.53007  Sterimol/B2: 2.55574  Sterimol/B3: 5.82217
  Sterimol/B4: 9.04007  Sterimol/L: 21.7982 
 
 Surface and Volume Properties
  Accessible surface: 734.394  Positive charged surface: 489.895  Negative charged surface: 244.499  Volume: 407.875
  Hydrophobic surface: 574.265  Hydrophilic surface: 160.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.