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COMGENEX-ZINC04930562

 MMsINC code: MMs01171038
Type: Neutral
Formula: C23H29N3O4
SMILES:   O(C)c1ccc(NC(=O)CNC(=O)CN(C(=O)c2ccc(cc2)C)CCCC)cc1
InChI:   InChI=1/C23H29N3O4/c1-4-5-14-26(23(29)18-8-6-17(2)7-9-18)16-22(28)24-15-21(27)25-19-10-12-20(30-3)13-11-19/h6-13H,4-5,14-16H2,1-3H3,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.502 g/mol  logS: -5.16252  SlogP: 3.00082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461596  Sterimol/B1: 2.39156  Sterimol/B2: 2.75491  Sterimol/B3: 4.72251
  Sterimol/B4: 11.7056  Sterimol/L: 20.9073 
 
 Surface and Volume Properties
  Accessible surface: 748.034  Positive charged surface: 509.825  Negative charged surface: 238.208  Volume: 410
  Hydrophobic surface: 602.013  Hydrophilic surface: 146.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.