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ASINEX-ZINC01349692

 MMsINC code: MMs00242621
Type: Ionized
Formula: C23H29N6O2+
SMILES:   O1c2cc(ccc2OC1)Cn1nnnc1C([NH+]1CCN(CC1)c1ccccc1)C(C)C
InChI:   InChI=1/C23H28N6O2/c1-17(2)22(28-12-10-27(11-13-28)19-6-4-3-5-7-19)23-24-25-26-29(23)15-18-8-9-20-21(14-18)31-16-30-20/h3-9,14,17,22H,10-13,15-16H2,1-2H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -3.23269  SlogP: 1.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126481  Sterimol/B1: 2.94898  Sterimol/B2: 3.18708  Sterimol/B3: 6.57809
  Sterimol/B4: 6.91154  Sterimol/L: 19.1188 
 
 Surface and Volume Properties
  Accessible surface: 676.553  Positive charged surface: 437.343  Negative charged surface: 205.9  Volume: 416.125
  Hydrophobic surface: 541.222  Hydrophilic surface: 135.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00242620
ASINEX-ZINC01349692