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COMGENEX-ZINC06663021

 MMsINC code: MMs01176128
Type: Neutral
Formula: C26H27N3O
SMILES:   O=C(N(Cc1n(c2c(c1)cccc2)C)C(CCc1ccccc1)C)c1ccncc1
InChI:   InChI=1/C26H27N3O/c1-20(12-13-21-8-4-3-5-9-21)29(26(30)22-14-16-27-17-15-22)19-24-18-23-10-6-7-11-25(23)28(24)2/h3-11,14-18,20H,12-13,19H2,1-2H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.522 g/mol  logS: -4.62996  SlogP: 5.86257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278483  Sterimol/B1: 2.31432  Sterimol/B2: 2.70598  Sterimol/B3: 6.76052
  Sterimol/B4: 9.03147  Sterimol/L: 14.5688 
 
 Surface and Volume Properties
  Accessible surface: 656.971  Positive charged surface: 418.979  Negative charged surface: 233.97  Volume: 405.75
  Hydrophobic surface: 594.476  Hydrophilic surface: 62.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.