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COMGENEX-ZINC04526833

 MMsINC code: MMs01145011
Type: Neutral
Formula: C26H30N4O
SMILES:   O=C(N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1)C(CC)c1ccccc1
InChI:   InChI=1/C26H30N4O/c1-4-21(19-12-8-6-9-13-19)26(31)30-17-16-23-22(18-30)25(29(3)5-2)28-24(27-23)20-14-10-7-11-15-20/h6-15,21H,4-5,16-18H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.553 g/mol  logS: -6.46257  SlogP: 4.94457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931657  Sterimol/B1: 3.64027  Sterimol/B2: 5.46897  Sterimol/B3: 5.93776
  Sterimol/B4: 7.355  Sterimol/L: 17.6458 
 
 Surface and Volume Properties
  Accessible surface: 718.121  Positive charged surface: 485.114  Negative charged surface: 227.237  Volume: 426.25
  Hydrophobic surface: 627.437  Hydrophilic surface: 90.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.