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COMGENEX-ZINC04765414

 MMsINC code: MMs01159137
Type: Neutral
Formula: C26H31N5O
SMILES:   O=C(Nc1cccc(C)c1C)N1Cc2c(nc(nc2N(CCC)C)-c2ccccc2)CC1
InChI:   InChI=1/C26H31N5O/c1-5-15-30(4)25-21-17-31(26(32)28-22-13-9-10-18(2)19(22)3)16-14-23(21)27-24(29-25)20-11-7-6-8-12-20/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)=115.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.568 g/mol  logS: -6.41745  SlogP: 5.46321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126281  Sterimol/B1: 2.46558  Sterimol/B2: 2.90858  Sterimol/B3: 6.26941
  Sterimol/B4: 10.4578  Sterimol/L: 19.2487 
 
 Surface and Volume Properties
  Accessible surface: 744.436  Positive charged surface: 498.437  Negative charged surface: 240.534  Volume: 438.75
  Hydrophobic surface: 673.046  Hydrophilic surface: 71.39
 
 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.