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NCID-ZINC06040643

 MMsINC code: MMs02518971
Type: Neutral
Formula: C31H36F2N2O3
SMILES:   Fc1ccc(cc1)C(OCCN1CCN(CC1)CC1CCc2c(ccc(OC)c2)C1O)c1ccc(F)cc1
InChI:   InChI=1/C31H36F2N2O3/c1-37-28-12-13-29-24(20-28)2-3-25(30(29)36)21-35-16-14-34(15-17-35)18-19-38-31(22-4-8-26(32)9-5-22)23-6-10-27(33)11-7-23/h4-13,20,25,30-31,36H,2-3,14-19,21H2,1H3/t25-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.636 g/mol  logS: -6.19472  SlogP: 5.18397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843318  Sterimol/B1: 3.22427  Sterimol/B2: 4.22523  Sterimol/B3: 6.18374
  Sterimol/B4: 7.32573  Sterimol/L: 23.6696 
 
 Surface and Volume Properties
  Accessible surface: 833.444  Positive charged surface: 582.047  Negative charged surface: 251.397  Volume: 504
  Hydrophobic surface: 788.978  Hydrophilic surface: 44.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02518972
NCID-ZINC06040643