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COMGENEX-ZINC04421953

 MMsINC code: MMs01138506
Type: Neutral
Formula: C25H29N5O
SMILES:   O=C(Nc1cc(C)c(cc1)C)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1
InChI:   InChI=1/C25H29N5O/c1-5-29(4)24-21-16-30(25(31)26-20-12-11-17(2)18(3)15-20)14-13-22(21)27-23(28-24)19-9-7-6-8-10-19/h6-12,15H,5,13-14,16H2,1-4H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.541 g/mol  logS: -6.52913  SlogP: 5.07311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107441  Sterimol/B1: 2.07973  Sterimol/B2: 2.82335  Sterimol/B3: 6.08419
  Sterimol/B4: 9.25104  Sterimol/L: 20.0848 
 
 Surface and Volume Properties
  Accessible surface: 732.884  Positive charged surface: 489.668  Negative charged surface: 237.275  Volume: 420
  Hydrophobic surface: 657.946  Hydrophilic surface: 74.938
 
 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.