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ASINEX-ZINC05002530

 MMsINC code: MMs00431896
Type: Neutral
Formula: C28H34N2O
SMILES:   OC1(CCCCCC1)c1cc2c3CCCC4N(CCn(c34)c2cc1)Cc1ccccc1
InChI:   InChI=1/C28H34N2O/c31-28(15-6-1-2-7-16-28)22-13-14-25-24(19-22)23-11-8-12-26-27(23)30(25)18-17-29(26)20-21-9-4-3-5-10-21/h3-5,9-10,13-14,19,26,31H,1-2,6-8,11-12,15-18,20H2/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.593 g/mol  logS: -5.85469  SlogP: 7.01607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519126  Sterimol/B1: 2.60931  Sterimol/B2: 3.16405  Sterimol/B3: 4.91562
  Sterimol/B4: 7.80952  Sterimol/L: 19.9125 
 
 Surface and Volume Properties
  Accessible surface: 693.895  Positive charged surface: 490.302  Negative charged surface: 198.455  Volume: 428.375
  Hydrophobic surface: 666.305  Hydrophilic surface: 27.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00431897
ASINEX-ZINC05002530