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ANALYTICONDISCOVERY-ZINC03841690

 MMsINC code: MMs00028422
Type: Neutral
Formula: C26H33FN2O2
SMILES:   Fc1ccc(N2CCN(CC2)C(=O)C(C)C2Cc3c(CC2)c(cc(OC)c3C)C)cc1
InChI:   InChI=1/C26H33FN2O2/c1-17-15-25(31-4)19(3)24-16-20(5-10-23(17)24)18(2)26(30)29-13-11-28(12-14-29)22-8-6-21(27)7-9-22/h6-9,15,18,20H,5,10-14,16H2,1-4H3/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.56 g/mol  logS: -5.82284  SlogP: 4.54088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404311  Sterimol/B1: 2.49076  Sterimol/B2: 3.20465  Sterimol/B3: 4.07979
  Sterimol/B4: 7.28952  Sterimol/L: 21.2213 
 
 Surface and Volume Properties
  Accessible surface: 715.351  Positive charged surface: 498.248  Negative charged surface: 217.103  Volume: 425.125
  Hydrophobic surface: 666.487  Hydrophilic surface: 48.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.