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ASINEX-ZINC01336112

 MMsINC code: MMs00238597
Type: Ionized
Formula: C24H30N7O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(c1cccnc1)c1nnnn1C1CCCC1
InChI:   InChI=1/C24H29N7O2/c1-2-6-20(5-1)31-24(26-27-28-31)23(19-4-3-9-25-15-19)30-12-10-29(11-13-30)16-18-7-8-21-22(14-18)33-17-32-21/h3-4,7-9,14-15,20,23H,1-2,5-6,10-13,16-17H2/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.551 g/mol  logS: -2.14376  SlogP: 1.8594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929107  Sterimol/B1: 2.42762  Sterimol/B2: 3.28377  Sterimol/B3: 6.68612
  Sterimol/B4: 9.58742  Sterimol/L: 17.5557 
 
 Surface and Volume Properties
  Accessible surface: 731.573  Positive charged surface: 529.235  Negative charged surface: 168.377  Volume: 435.5
  Hydrophobic surface: 617.733  Hydrophilic surface: 113.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Parent related molecule:


MMs00238596
ASINEX-ZINC01336112