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CHEMDIV-ZINC06806738

 MMsINC code: MMs01034189
Type: Neutral
Formula: C22H29FN2O2
SMILES:   Fc1ccccc1Cn1c(C)c(CNC2CCCCC2C)c(C(O)=O)c1C
InChI:   InChI=1/C22H29FN2O2/c1-14-8-4-7-11-20(14)24-12-18-15(2)25(16(3)21(18)22(26)27)13-17-9-5-6-10-19(17)23/h5-6,9-10,14,20,24H,4,7-8,11-13H2,1-3H3,(H,26,27)/t14-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.484 g/mol  logS: -3.79458  SlogP: 5.19164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884643  Sterimol/B1: 2.45499  Sterimol/B2: 3.68039  Sterimol/B3: 4.23984
  Sterimol/B4: 7.57576  Sterimol/L: 17.5462 
 
 Surface and Volume Properties
  Accessible surface: 631.59  Positive charged surface: 410.722  Negative charged surface: 220.868  Volume: 374.375
  Hydrophobic surface: 507.561  Hydrophilic surface: 124.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.