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COMGENEX-ZINC06677016

 MMsINC code: MMs01179425
Type: Neutral
Formula: C26H27N5O
SMILES:   O=C(N(Cc1nn(C)c(c1)C)Cc1nc([nH]c1)-c1ccccc1)C1CC1c1ccccc1
InChI:   InChI=1/C26H27N5O/c1-18-13-21(29-30(18)2)16-31(26(32)24-14-23(24)19-9-5-3-6-10-19)17-22-15-27-25(28-22)20-11-7-4-8-12-20/h3-13,15,23-24H,14,16-17H2,1-2H3,(H,27,28)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.536 g/mol  logS: -5.2431  SlogP: 5.34312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102352  Sterimol/B1: 3.64039  Sterimol/B2: 3.86581  Sterimol/B3: 4.61865
  Sterimol/B4: 11.4682  Sterimol/L: 17.2075 
 
 Surface and Volume Properties
  Accessible surface: 734.533  Positive charged surface: 483.616  Negative charged surface: 250.917  Volume: 428
  Hydrophobic surface: 648.263  Hydrophilic surface: 86.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.