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COMGENEX-ZINC06707334

 MMsINC code: MMs01189522
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(N(Cc1cc(ccc1)-c1ccccc1)Cc1cccnc1)C1N(CCC1)C(=O)C
InChI:   InChI=1/C26H27N3O2/c1-20(30)29-15-7-13-25(29)26(31)28(19-22-9-6-14-27-17-22)18-21-8-5-12-24(16-21)23-10-3-2-4-11-23/h2-6,8-12,14,16-17,25H,7,13,15,18-19H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -4.98748  SlogP: 4.8211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969993  Sterimol/B1: 2.30767  Sterimol/B2: 2.66842  Sterimol/B3: 5.43975
  Sterimol/B4: 9.1314  Sterimol/L: 17.5492 
 
 Surface and Volume Properties
  Accessible surface: 667.22  Positive charged surface: 423.227  Negative charged surface: 237.776  Volume: 417.375
  Hydrophobic surface: 604.051  Hydrophilic surface: 63.169
 
 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.