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ASINEX-ZINC04388406

 MMsINC code: MMs00332173
Type: Ionized
Formula: C21H34N6O+2
SMILES:   O(C)c1ccccc1C([NH+]1CC[NH+](CC1)CC)c1nnnn1C1CCCCC1
InChI:   InChI=1/C21H32N6O/c1-3-25-13-15-26(16-14-25)20(18-11-7-8-12-19(18)28-2)21-22-23-24-27(21)17-9-5-4-6-10-17/h7-8,11-12,17,20H,3-6,9-10,13-16H2,1-2H3/p+2/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.544 g/mol  logS: -2.54732  SlogP: 0.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151675  Sterimol/B1: 3.4056  Sterimol/B2: 4.13958  Sterimol/B3: 5.8551
  Sterimol/B4: 7.89587  Sterimol/L: 17.0011 
 
 Surface and Volume Properties
  Accessible surface: 644.335  Positive charged surface: 488.526  Negative charged surface: 121.594  Volume: 403.5
  Hydrophobic surface: 558.649  Hydrophilic surface: 85.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs00332172
ASINEX-ZINC04388406