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CHEMDIV-ZINC06806746

 MMsINC code: MMs01034197
Type: Neutral
Formula: C25H29FN2O2
SMILES:   Fc1ccccc1Cn1c(C)c(CNC(CCc2ccccc2)C)c(C(O)=O)c1C
InChI:   InChI=1/C25H29FN2O2/c1-17(13-14-20-9-5-4-6-10-20)27-15-22-18(2)28(19(3)24(22)25(29)30)16-21-11-7-8-12-23(21)26/h4-12,17,27H,13-16H2,1-3H3,(H,29,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.517 g/mol  logS: -4.48002  SlogP: 5.63421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692664  Sterimol/B1: 3.13025  Sterimol/B2: 3.44714  Sterimol/B3: 5.58617
  Sterimol/B4: 6.98343  Sterimol/L: 19.9172 
 
 Surface and Volume Properties
  Accessible surface: 706.011  Positive charged surface: 423.036  Negative charged surface: 282.974  Volume: 414.25
  Hydrophobic surface: 580.878  Hydrophilic surface: 125.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.