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NCID-ZINC00622264

 MMsINC code: MMs02217547
Type: Neutral
Formula: C27H34N4+2
SMILES:   [N+](CCC[n+]1c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)(CC)(CC)C
InChI:   InChI=1/C27H33N4/c1-4-31(3,5-2)17-9-16-30-26-19-22(29)13-15-24(26)23-14-12-21(28)18-25(23)27(30)20-10-7-6-8-11-20/h6-8,10-15,18-19,29H,4-5,9,16-17,28H2,1-3H3/q+1/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.597 g/mol  logS: -6.18156  SlogP: 5.2548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11112  Sterimol/B1: 3.51935  Sterimol/B2: 4.84754  Sterimol/B3: 5.40486
  Sterimol/B4: 8.9366  Sterimol/L: 16.8974 
 
 Surface and Volume Properties
  Accessible surface: 678.5  Positive charged surface: 468.964  Negative charged surface: 192.822  Volume: 432
  Hydrophobic surface: 492.66  Hydrophilic surface: 185.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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.