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CHEMDIV-ZINC06795722

 MMsINC code: MMs01025184
Type: Neutral
Formula: C22H25FN2O2
SMILES:   Fc1ccc(cc1)Cn1c2c(ccc(c2)C)c(CNC(CC)C)c1C(O)=O
InChI:   InChI=1/C22H25FN2O2/c1-4-15(3)24-12-19-18-10-5-14(2)11-20(18)25(21(19)22(26)27)13-16-6-8-17(23)9-7-16/h5-11,15,24H,4,12-13H2,1-3H3,(H,26,27)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1502 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: 0.088902  Sterimol/B1: 2.60447  Sterimol/B2: 3.7711  Sterimol/B3: 4.83211
  Sterimol/B4: 8.79872  Sterimol/L: 15.5408 
 
 Surface and Volume Properties
  Accessible surface: 621.949  Positive charged surface: 381.689  Negative charged surface: 235.569  Volume: 367.625
  Hydrophobic surface: 501.932  Hydrophilic surface: 120.017
 
 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.