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PUBCHEM-ZINC05162587

 MMsINC code: MMs03218081
Type: Ionized
Formula: C24H29N5+2
SMILES:   [NH2+](CCC[n+]1c2cc(N)ccc2c2c(cc(N)cc2)c1-c1ccccc1)CCN
InChI:   InChI=1/C24H27N5/c25-11-13-28-12-4-14-29-23-16-19(27)8-10-21(23)20-9-7-18(26)15-22(20)24(29)17-5-2-1-3-6-17/h1-3,5-10,15-16,27-28H,4,11-14,25-26H2/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.531 g/mol  logS: -5.19354  SlogP: 2.2905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989019  Sterimol/B1: 2.50333  Sterimol/B2: 3.45715  Sterimol/B3: 4.69403
  Sterimol/B4: 12.087  Sterimol/L: 17.8409 
 
 Surface and Volume Properties
  Accessible surface: 699.08  Positive charged surface: 504.025  Negative charged surface: 180.18  Volume: 401.625
  Hydrophobic surface: 461.063  Hydrophilic surface: 238.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03218080
PUBCHEM-ZINC05162587