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CHEMDIV-ZINC02179586

 MMsINC code: MMs00871267
Type: Neutral
Formula: C28H35N2+
SMILES:   [NH+]1(C2CCCc3c2n(CCC1)c1c3cc(cc1)C1CCCCC1)Cc1ccccc1
InChI:   InChI=1/C28H34N2/c1-3-9-21(10-4-1)20-29-17-8-18-30-26-16-15-23(22-11-5-2-6-12-22)19-25(26)24-13-7-14-27(29)28(24)30/h1,3-4,9-10,15-16,19,22,27H,2,5-8,11-14,17-18,20H2/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.602 g/mol  logS: -7.22267  SlogP: 6.18347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801374  Sterimol/B1: 2.29335  Sterimol/B2: 3.00933  Sterimol/B3: 6.09075
  Sterimol/B4: 8.31058  Sterimol/L: 20.4447 
 
 Surface and Volume Properties
  Accessible surface: 704.3  Positive charged surface: 519.146  Negative charged surface: 179.869  Volume: 433.375
  Hydrophobic surface: 693.908  Hydrophilic surface: 10.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules


MMs00871268
CHEMDIV-ZINC02179586