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COMGENEX-ZINC04928966

 MMsINC code: MMs01170701
Type: Neutral
Formula: C26H29N5O
SMILES:   O=C(Nc1cccc(C)c1C)N1Cc2c(nc(nc2N2CCCC2)-c2ccccc2)CC1
InChI:   InChI=1/C26H29N5O/c1-18-9-8-12-22(19(18)2)28-26(32)31-16-13-23-21(17-31)25(30-14-6-7-15-30)29-24(27-23)20-10-4-3-5-11-20/h3-5,8-12H,6-7,13-17H2,1-2H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.552 g/mol  logS: -6.44085  SlogP: 5.21721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521576  Sterimol/B1: 3.31977  Sterimol/B2: 4.49009  Sterimol/B3: 5.73382
  Sterimol/B4: 7.26788  Sterimol/L: 19.969 
 
 Surface and Volume Properties
  Accessible surface: 737.788  Positive charged surface: 493.407  Negative charged surface: 238.788  Volume: 426.75
  Hydrophobic surface: 676.457  Hydrophilic surface: 61.331
 
 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.