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CHEMDIV-ZINC04910695

 MMsINC code: MMs00964456
Type: Neutral
Formula: C26H31N3O2
SMILES:   O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C(=O)NC2CCCC(C)C2C)cc1
InChI:   InChI=1/C26H31N3O2/c1-4-31-20-14-12-19(13-15-20)27-25-16-22(21-9-5-6-10-24(21)28-25)26(30)29-23-11-7-8-17(2)18(23)3/h5-6,9-10,12-18,23H,4,7-8,11H2,1-3H3,(H,27,28)(H,29,30)/t17-,18+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -6.61685  SlogP: 5.9316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039135  Sterimol/B1: 3.36019  Sterimol/B2: 4.01888  Sterimol/B3: 4.1139
  Sterimol/B4: 8.93988  Sterimol/L: 21.3817 
 
 Surface and Volume Properties
  Accessible surface: 743.524  Positive charged surface: 494.718  Negative charged surface: 243.399  Volume: 425.875
  Hydrophobic surface: 614.843  Hydrophilic surface: 128.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.