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COMGENEX-ZINC06735017

 MMsINC code: MMs01197477
Type: Neutral
Formula: C25H34N4O2
SMILES:   O(C)c1cc(ccc1)Cc1c(nc(nc1N1CCN(CC1)C(=O)C1CCCCC1)C)C
InChI:   InChI=1/C25H34N4O2/c1-18-23(17-20-8-7-11-22(16-20)31-3)24(27-19(2)26-18)28-12-14-29(15-13-28)25(30)21-9-5-4-6-10-21/h7-8,11,16,21H,4-6,9-10,12-15,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -4.75534  SlogP: 3.92171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11361  Sterimol/B1: 4.19574  Sterimol/B2: 4.93945  Sterimol/B3: 5.32867
  Sterimol/B4: 8.46886  Sterimol/L: 16.7138 
 
 Surface and Volume Properties
  Accessible surface: 708.497  Positive charged surface: 541.894  Negative charged surface: 166.603  Volume: 431.625
  Hydrophobic surface: 645.623  Hydrophilic surface: 62.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.