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PUBCHEM-ZINC06117713

 MMsINC code: MMs03546736
Type: Neutral
Formula: C27H32N4
SMILES:   n1c2c(cccc2)c(NCCCCCCCCCNc2c3c(ncc2)cccc3)cc1
InChI:   InChI=1/C27H32N4/c1(2-4-10-18-28-26-16-20-30-24-14-8-6-12-22(24)26)3-5-11-19-29-27-17-21-31-25-15-9-7-13-23(25)27/h6-9,12-17,20-21H,1-5,10-11,18-19H2,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.581 g/mol  logS: -6.30196  SlogP: 7.0377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00431849  Sterimol/B1: 2.37733  Sterimol/B2: 2.38096  Sterimol/B3: 2.5638
  Sterimol/B4: 7.4154  Sterimol/L: 27.0141 
 
 Surface and Volume Properties
  Accessible surface: 789.172  Positive charged surface: 549.046  Negative charged surface: 229.055  Volume: 436.75
  Hydrophobic surface: 726.904  Hydrophilic surface: 62.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.