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COMGENEX-ZINC06710861

 MMsINC code: MMs01191120
Type: Neutral
Formula: C25H30N4O2
SMILES:   O1CCN(CC1)c1c(C)c(n(Cc2ccccc2C)c1C)C(=O)NCc1cccnc1
InChI:   InChI=1/C25H30N4O2/c1-18-7-4-5-9-22(18)17-29-20(3)23(28-11-13-31-14-12-28)19(2)24(29)25(30)27-16-21-8-6-10-26-15-21/h4-10,15H,11-14,16-17H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -3.46549  SlogP: 4.15606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128336  Sterimol/B1: 2.65914  Sterimol/B2: 2.791  Sterimol/B3: 6.03839
  Sterimol/B4: 8.83675  Sterimol/L: 17.2693 
 
 Surface and Volume Properties
  Accessible surface: 673.881  Positive charged surface: 481.521  Negative charged surface: 192.359  Volume: 420.75
  Hydrophobic surface: 589.244  Hydrophilic surface: 84.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.