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ENAMINE-ZINC05139716

 MMsINC code: MMs01592858
Type: Neutral
Formula: C27H33N2+
SMILES:   [N+]=1(c2c(cccc2)C(C)(C)C=1\C=C\C=C\1/N(c2c(cccc2)C/1(C)C)CC
)CC
InChI:   InChI=1/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28)18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.575 g/mol  logS: -6.33832  SlogP: 6.3405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511382  Sterimol/B1: 2.51243  Sterimol/B2: 3.16786  Sterimol/B3: 3.97866
  Sterimol/B4: 7.81293  Sterimol/L: 18.5771 
 
 Surface and Volume Properties
  Accessible surface: 652.105  Positive charged surface: 414.797  Negative charged surface: 237.309  Volume: 420.25
  Hydrophobic surface: 546.811  Hydrophilic surface: 105.294
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.