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COMGENEX-ZINC06707544

 MMsINC code: MMs01189619
Type: Neutral
Formula: C26H27N3O2
SMILES:   O=C(N(Cc1ccccc1-c1ccccc1)Cc1ccncc1)C1N(CCC1)C(=O)C
InChI:   InChI=1/C26H27N3O2/c1-20(30)29-17-7-12-25(29)26(31)28(18-21-13-15-27-16-14-21)19-23-10-5-6-11-24(23)22-8-3-2-4-9-22/h2-6,8-11,13-16,25H,7,12,17-19H2,1H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.931 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: 0.247185  Sterimol/B1: 2.42896  Sterimol/B2: 6.01818  Sterimol/B3: 6.51572
  Sterimol/B4: 7.26961  Sterimol/L: 14.4947 
 
 Surface and Volume Properties
  Accessible surface: 677.18  Positive charged surface: 437.499  Negative charged surface: 236.882  Volume: 416.125
  Hydrophobic surface: 617.773  Hydrophilic surface: 59.407
 
 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.