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COMGENEX-ZINC00736809

 MMsINC code: MMs01125844
Type: Neutral
Formula: C23H30N4O2
SMILES:   O=C(NCc1cccnc1)c1cc(NC(=O)C(C)(C)C)ccc1N1CCCCC1
InChI:   InChI=1/C23H30N4O2/c1-23(2,3)22(29)26-18-9-10-20(27-12-5-4-6-13-27)19(14-18)21(28)25-16-17-8-7-11-24-15-17/h7-11,14-15H,4-6,12-13,16H2,1-3H3,(H,25,28)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.519 g/mol  logS: -3.53709  SlogP: 4.2529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858011  Sterimol/B1: 2.90117  Sterimol/B2: 4.46822  Sterimol/B3: 4.64867
  Sterimol/B4: 9.16776  Sterimol/L: 16.4017 
 
 Surface and Volume Properties
  Accessible surface: 709.594  Positive charged surface: 520.336  Negative charged surface: 189.258  Volume: 401.5
  Hydrophobic surface: 580.517  Hydrophilic surface: 129.077
 
 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.