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COMGENEX-ZINC06727336

 MMsINC code: MMs01195545
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C(N(Cc1n(nc(c1)C)C)C1CCCc2c1cccc2)c1c2ncccc2ccc1
InChI:   InChI=1/C26H26N4O/c1-18-16-21(29(2)28-18)17-30(24-14-6-9-19-8-3-4-12-22(19)24)26(31)23-13-5-10-20-11-7-15-27-25(20)23/h3-5,7-8,10-13,15-16,24H,6,9,14,17H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=266.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -5.24658  SlogP: 5.71779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133558  Sterimol/B1: 2.24032  Sterimol/B2: 4.22645  Sterimol/B3: 5.33615
  Sterimol/B4: 7.7335  Sterimol/L: 15.2777 
 
 Surface and Volume Properties
  Accessible surface: 605.458  Positive charged surface: 418.836  Negative charged surface: 184.026  Volume: 400
  Hydrophobic surface: 552.374  Hydrophilic surface: 53.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.