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COMGENEX-ZINC06688814

 MMsINC code: MMs01183836
Type: Neutral
Formula: C26H26N4O
SMILES:   O=C(N(Cc1[nH]cnc1C)Cc1ccc(cc1)-c1ccccc1)CCc1cccnc1
InChI:   InChI=1/C26H26N4O/c1-20-25(29-19-28-20)18-30(26(31)14-11-21-6-5-15-27-16-21)17-22-9-12-24(13-10-22)23-7-3-2-4-8-23/h2-10,12-13,15-16,19H,11,14,17-18H2,1H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.521 g/mol  logS: -5.14298  SlogP: 5.47449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721911  Sterimol/B1: 2.55416  Sterimol/B2: 3.81695  Sterimol/B3: 3.94811
  Sterimol/B4: 10.8035  Sterimol/L: 18.9167 
 
 Surface and Volume Properties
  Accessible surface: 714.241  Positive charged surface: 447.329  Negative charged surface: 254.95  Volume: 416.125
  Hydrophobic surface: 632.941  Hydrophilic surface: 81.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.