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NCID-ZINC05208898

MMsINC code: MMs02449364

Type: Ionized
Formula: C36H42N6+2
SMILES:   [NH2+](CCCC[NH2+]CCCNc1c2c(nc3c1cccc3)cccc2)CCCNc1c2c(nc3c1c
ccc3)cccc2
InChI:   InChI=1/C36H40N6/c1-5-17-31-27(13-1)35(28-14-2-6-18-32(28)41-31)39-25-11-23-37-21-9-10-22-38-24-12-26-40-36-29-15-3-7-19-33(29)42-34-20-8-4-16-30(34)36/h1-8,13-20,37-38H,9-12,21-26H2,(H,39,41)(H,40,42)/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=157.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.774 g/mol  logS: -7.93476  SlogP: 5.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00702867  Sterimol/B1: 2.45384  Sterimol/B2: 2.90188  Sterimol/B3: 3.26242
  Sterimol/B4: 9.7913  Sterimol/L: 29.246 
 
 Surface and Volume Properties
  Accessible surface: 1020.64  Positive charged surface: 696.599  Negative charged surface: 304.345  Volume: 586.25
  Hydrophobic surface: 866.496  Hydrophilic surface: 154.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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MMs02449362
NCID-ZINC05208898