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ASINEX-ZINC04230630

 MMsINC code: MMs00319851
Type: Neutral
Formula: C22H31N6+
SMILES:   [NH+]1(CC(CCC1)C)C(c1cc2c(nccc2)cc1)c1nnnn1C(CC)(C)C
InChI:   InChI=1/C22H30N6/c1-5-22(3,4)28-21(24-25-26-28)20(27-13-7-8-16(2)15-27)18-10-11-19-17(14-18)9-6-12-23-19/h6,9-12,14,16,20H,5,7-8,13,15H2,1-4H3/p+1/t16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.532 g/mol  logS: -3.40411  SlogP: 3.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189875  Sterimol/B1: 4.69696  Sterimol/B2: 4.79635  Sterimol/B3: 5.44141
  Sterimol/B4: 9.07113  Sterimol/L: 15.4604 
 
 Surface and Volume Properties
  Accessible surface: 643.371  Positive charged surface: 435.351  Negative charged surface: 171.776  Volume: 396.75
  Hydrophobic surface: 531.395  Hydrophilic surface: 111.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00319852
ASINEX-ZINC04230630