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CHEMDIV-ZINC01513904

 MMsINC code: MMs00867171
Type: Neutral
Formula: C26H27N3O2
SMILES:   O1c2cc(N3CCOCC3)c3c(c2N=CC12N(c1c(cccc1)C2(C)C)C)cccc3
InChI:   InChI=1/C26H27N3O2/c1-25(2)20-10-6-7-11-21(20)28(3)26(25)17-27-24-19-9-5-4-8-18(19)22(16-23(24)31-26)29-12-14-30-15-13-29/h4-11,16-17H,12-15H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=282.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.521 g/mol  logS: -6.20283  SlogP: 4.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120855  Sterimol/B1: 2.65811  Sterimol/B2: 4.78383  Sterimol/B3: 5.15739
  Sterimol/B4: 7.01215  Sterimol/L: 15.1241 
 
 Surface and Volume Properties
  Accessible surface: 639.311  Positive charged surface: 442.527  Negative charged surface: 190.218  Volume: 404.375
  Hydrophobic surface: 564.671  Hydrophilic surface: 74.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.