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NCID-ZINC05208897

 MMsINC code: MMs02449361
Type: Ionized
Formula: C33H34N5+
SMILES:   [NH2+](CCCCNc1c2c(nc3c1cccc3)cccc2)CCCNc1c2c(nc3c1cccc3)cccc
2
InChI:   InChI=1/C33H33N5/c1-5-16-28-24(12-1)32(25-13-2-6-17-29(25)37-28)35-22-10-9-20-34-21-11-23-36-33-26-14-3-7-18-30(26)38-31-19-8-4-15-27(31)33/h1-8,12-19,34H,9-11,20-23H2,(H,35,37)(H,36,38)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.67 g/mol  logS: -7.99044  SlogP: 6.3471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129866  Sterimol/B1: 2.50833  Sterimol/B2: 2.87222  Sterimol/B3: 3.75328
  Sterimol/B4: 9.74033  Sterimol/L: 24.5932 
 
 Surface and Volume Properties
  Accessible surface: 894.998  Positive charged surface: 578.896  Negative charged surface: 296.921  Volume: 518.25
  Hydrophobic surface: 773.984  Hydrophilic surface: 121.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02449359
NCID-ZINC05208897