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CHEMSTAR-ZINC01799340

 MMsINC code: MMs01079243
Type: Neutral
Formula: C33H27N2+
SMILES:   [n+]1(CCc2c3c([nH]c2)cccc3)c(cc(cc1-c1ccccc1)-c1ccccc1)-c1cc
ccc1
InChI:   InChI=1/C33H27N2/c1-4-12-25(13-5-1)29-22-32(26-14-6-2-7-15-26)35(33(23-29)27-16-8-3-9-17-27)21-20-28-24-34-31-19-11-10-18-30(28)31/h1-19,22-24,34H,20-21H2/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=492.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.593 g/mol  logS: -9.33237  SlogP: 7.96547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244727  Sterimol/B1: 2.27742  Sterimol/B2: 3.71291  Sterimol/B3: 6.34907
  Sterimol/B4: 8.12827  Sterimol/L: 19.142 
 
 Surface and Volume Properties
  Accessible surface: 697.885  Positive charged surface: 340.578  Negative charged surface: 336.453  Volume: 454.75
  Hydrophobic surface: 640.807  Hydrophilic surface: 57.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.