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CHEMBRIDGE-ZINC03877654

 MMsINC code: MMs00755651
Type: Neutral
Formula: C33H33N2+
SMILES:   [N+]=1(c2c(c3c(cc2)cccc3)C(C)(C)C=1\C=C\C=C/1\N(c2c(c3c(cc2)
cccc3)C\1(C)C)C)C
InChI:   InChI=1/C33H33N2/c1-32(2)28(34(5)26-20-18-22-12-7-9-14-24(22)30(26)32)16-11-17-29-33(3,4)31-25-15-10-8-13-23(25)19-21-27(31)35(29)6/h7-21H,1-6H3/q+1

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Potential Energy
Epot(MMFF94)=195.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.641 g/mol  logS: -9.43966  SlogP: 7.8667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289295  Sterimol/B1: 2.37767  Sterimol/B2: 4.8832  Sterimol/B3: 5.54523
  Sterimol/B4: 6.14022  Sterimol/L: 19.3689 
 
 Surface and Volume Properties
  Accessible surface: 725.243  Positive charged surface: 453.708  Negative charged surface: 255.232  Volume: 482
  Hydrophobic surface: 672.18  Hydrophilic surface: 53.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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.