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COMGENEX-ZINC04781814

 MMsINC code: MMs01160371
Type: Neutral
Formula: C23H30N4O4
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)C)cc1C(=O)NCCOC
InChI:   InChI=1/C23H30N4O4/c1-17(28)25-18-8-9-20(19(16-18)23(29)24-10-15-30-2)26-11-13-27(14-12-26)21-6-4-5-7-22(21)31-3/h4-9,16H,10-15H2,1-3H3,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.517 g/mol  logS: -3.73148  SlogP: 2.3564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321388  Sterimol/B1: 2.4792  Sterimol/B2: 3.4012  Sterimol/B3: 3.83906
  Sterimol/B4: 9.75455  Sterimol/L: 18.3088 
 
 Surface and Volume Properties
  Accessible surface: 752.724  Positive charged surface: 588.802  Negative charged surface: 163.923  Volume: 417.875
  Hydrophobic surface: 647.679  Hydrophilic surface: 105.045
 
 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.