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NCID-ZINC06040643

 MMsINC code: MMs02518972
Type: Ionized
Formula: C31H38F2N2O3+2
SMILES:   Fc1ccc(cc1)C(OCC[NH+]1CC[NH+](CC1)CC1CCc2c(ccc(OC)c2)C1O)c1c
cc(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/p+2/t25-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.652 g/mol  logS: -6.14594  SlogP: 2.34977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101369  Sterimol/B1: 3.18012  Sterimol/B2: 4.36844  Sterimol/B3: 6.86997
  Sterimol/B4: 7.29042  Sterimol/L: 22.9318 
 
 Surface and Volume Properties
  Accessible surface: 835.611  Positive charged surface: 587.5  Negative charged surface: 248.11  Volume: 519
  Hydrophobic surface: 759.279  Hydrophilic surface: 76.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02518971
NCID-ZINC06040643