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COMGENEX-ZINC05095652

 MMsINC code: MMs01173874
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(Nc1c(cccc1C)C)N1Cc2c(nc(nc2N(CCC)C)-c2ccccc2)CC1
InChI:   InChI=1/C26H31N5O/c1-5-15-30(4)25-21-17-31(26(32)28-23-18(2)10-9-11-19(23)3)16-14-22(21)27-24(29-25)20-12-7-6-8-13-20/h6-13H,5,14-17H2,1-4H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -6.104  SlogP: 5.46321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05906  Sterimol/B1: 2.55521  Sterimol/B2: 3.49181  Sterimol/B3: 4.65767
  Sterimol/B4: 11.7214  Sterimol/L: 19.112 
 
 Surface and Volume Properties
  Accessible surface: 749.128  Positive charged surface: 505.941  Negative charged surface: 238.363  Volume: 436.125
  Hydrophobic surface: 684.383  Hydrophilic surface: 64.745
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.