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ASINEX-ZINC04856546

 MMsINC code: MMs00385288
Type: Ionized
Formula: C23H30FN6O+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(C(C)C)c2nnnn2Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C23H29FN6O/c1-17(2)22(29-14-12-28(13-15-29)20-8-6-19(24)7-9-20)23-25-26-27-30(23)16-18-4-10-21(31-3)11-5-18/h4-11,17,22H,12-16H2,1-3H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -3.62295  SlogP: 2.3332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128132  Sterimol/B1: 3.16713  Sterimol/B2: 4.70789  Sterimol/B3: 4.86706
  Sterimol/B4: 6.65339  Sterimol/L: 20.1223 
 
 Surface and Volume Properties
  Accessible surface: 687.678  Positive charged surface: 448.491  Negative charged surface: 206.293  Volume: 422.25
  Hydrophobic surface: 591.036  Hydrophilic surface: 96.642
 
 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:


MMs00385287
ASINEX-ZINC04856546