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ASINEX-ZINC04230373

 MMsINC code: MMs00319363
Type: Ionized
Formula: C25H34N5O+
SMILES:   O(C)c1ccc(cc1)Cn1nnnc1C([NH+]1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C25H33N5O/c1-19(2)24(29-15-13-21(14-16-29)17-20-7-5-4-6-8-20)25-26-27-28-30(25)18-22-9-11-23(31-3)12-10-22/h4-12,19,21,24H,13-18H2,1-3H3/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -4.22891  SlogP: 3.32657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129526  Sterimol/B1: 2.52539  Sterimol/B2: 4.02012  Sterimol/B3: 7.41323
  Sterimol/B4: 7.6829  Sterimol/L: 18.1287 
 
 Surface and Volume Properties
  Accessible surface: 712.452  Positive charged surface: 481.124  Negative charged surface: 199.622  Volume: 441.75
  Hydrophobic surface: 630.084  Hydrophilic surface: 82.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00319362
ASINEX-ZINC04230373