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CHEMDIV-ZINC06901253

 MMsINC code: MMs01059177
Type: Neutral
Formula: C22H25FN2O2
SMILES:   Fc1ccccc1Cn1c2c(ccc(c2)C)c(CNC(CC)C)c1C(O)=O
InChI:   InChI=1/C22H25FN2O2/c1-4-15(3)24-12-18-17-10-9-14(2)11-20(17)25(21(18)22(26)27)13-16-7-5-6-8-19(16)23/h5-11,15,24H,4,12-13H2,1-3H3,(H,26,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.452 g/mol  logS: -4.8246  SlogP: 5.25622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703548  Sterimol/B1: 3.49617  Sterimol/B2: 3.62664  Sterimol/B3: 5.66407
  Sterimol/B4: 6.82767  Sterimol/L: 15.6006 
 
 Surface and Volume Properties
  Accessible surface: 624.759  Positive charged surface: 397.71  Negative charged surface: 221.072  Volume: 363.125
  Hydrophobic surface: 499.619  Hydrophilic surface: 125.14
 
 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.