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COMGENEX-ZINC04590832

 MMsINC code: MMs01150588
Type: Neutral
Formula: C25H27N5O
SMILES:   O=C(Nc1cc(ccc1)C)N1Cc2c(nc(nc2N2CCCC2)-c2ccccc2)CC1
InChI:   InChI=1/C25H27N5O/c1-18-8-7-11-20(16-18)26-25(31)30-15-12-22-21(17-30)24(29-13-5-6-14-29)28-23(27-22)19-9-3-2-4-10-19/h2-4,7-11,16H,5-6,12-15,17H2,1H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.525 g/mol  logS: -6.28038  SlogP: 4.90879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567744  Sterimol/B1: 2.47678  Sterimol/B2: 4.88324  Sterimol/B3: 5.18102
  Sterimol/B4: 8.10551  Sterimol/L: 19.561 
 
 Surface and Volume Properties
  Accessible surface: 715.49  Positive charged surface: 483.742  Negative charged surface: 225.982  Volume: 409.375
  Hydrophobic surface: 649.057  Hydrophilic surface: 66.433
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.