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ASINEX-ZINC04849679

 MMsINC code: MMs00380133
Type: Ionized
Formula: C23H38N6O+2
SMILES:   O(C)c1ccccc1C[NH+]1CC[NH+](CC1)C(C(C)C)c1nnnn1C1CCCCC1
InChI:   InChI=1/C23H36N6O/c1-18(2)22(23-24-25-26-29(23)20-10-5-4-6-11-20)28-15-13-27(14-16-28)17-19-9-7-8-12-21(19)30-3/h7-9,12,18,20,22H,4-6,10-11,13-17H2,1-3H3/p+2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.598 g/mol  logS: -2.95086  SlogP: 1.325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790943  Sterimol/B1: 2.37656  Sterimol/B2: 3.34671  Sterimol/B3: 6.3978
  Sterimol/B4: 7.62233  Sterimol/L: 18.4795 
 
 Surface and Volume Properties
  Accessible surface: 715.761  Positive charged surface: 531.79  Negative charged surface: 150.842  Volume: 436.5
  Hydrophobic surface: 633.012  Hydrophilic surface: 82.749
 
 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:


MMs00380132
ASINEX-ZINC04849679