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COMGENEX-ZINC04455131

 MMsINC code: MMs01139677
Type: Neutral
Formula: C26H29N5O
SMILES:   O=C(Nc1cc(ccc1)CC)N1Cc2c(nc(nc2N2CCCC2)-c2ccccc2)CC1
InChI:   InChI=1/C26H29N5O/c1-2-19-9-8-12-21(17-19)27-26(32)31-16-13-23-22(18-31)25(30-14-6-7-15-30)29-24(28-23)20-10-4-3-5-11-20/h3-5,8-12,17H,2,6-7,13-16,18H2,1H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -6.7956  SlogP: 5.16274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601901  Sterimol/B1: 2.37827  Sterimol/B2: 4.79795  Sterimol/B3: 6.07946
  Sterimol/B4: 8.30703  Sterimol/L: 19.4853 
 
 Surface and Volume Properties
  Accessible surface: 745.357  Positive charged surface: 510.861  Negative charged surface: 229.038  Volume: 427.125
  Hydrophobic surface: 651.999  Hydrophilic surface: 93.358
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.