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COMGENEX-ZINC06683171

 MMsINC code: MMs01181337
Type: Neutral
Formula: C23H26N4O
SMILES:   O=C(N(Cc1cccnc1)Cc1n(nc(c1)C)C)C1CCc2c(C1)cccc2
InChI:   InChI=1/C23H26N4O/c1-17-12-22(26(2)25-17)16-27(15-18-6-5-11-24-14-18)23(28)21-10-9-19-7-3-4-8-20(19)13-21/h3-8,11-12,14,21H,9-10,13,15-16H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.488 g/mol  logS: -3.01608  SlogP: 4.34936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882172  Sterimol/B1: 2.22032  Sterimol/B2: 2.75182  Sterimol/B3: 4.28306
  Sterimol/B4: 10.3749  Sterimol/L: 15.7777 
 
 Surface and Volume Properties
  Accessible surface: 623.444  Positive charged surface: 419.445  Negative charged surface: 204  Volume: 378.25
  Hydrophobic surface: 554.99  Hydrophilic surface: 68.454
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.