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COMGENEX-ZINC04717721

 MMsINC code: MMs01155029
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(Nc1ccc(cc1)C(C)C)N1Cc2c(nc(nc2N(CC)C)-c2ccccc2)CC1
InChI:   InChI=1/C26H31N5O/c1-5-30(4)25-22-17-31(26(32)27-21-13-11-19(12-14-21)18(2)3)16-15-23(22)28-24(29-25)20-9-7-6-8-10-20/h6-14,18H,5,15-17H2,1-4H3,(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -7.08565  SlogP: 5.57967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787055  Sterimol/B1: 2.11521  Sterimol/B2: 3.92423  Sterimol/B3: 4.92501
  Sterimol/B4: 10.0275  Sterimol/L: 21.3101 
 
 Surface and Volume Properties
  Accessible surface: 760.752  Positive charged surface: 517.408  Negative charged surface: 237.94  Volume: 439
  Hydrophobic surface: 643.969  Hydrophilic surface: 116.783
 
 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.