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ENAMINE-ZINC06601983

 MMsINC code: MMs01683084
Type: Neutral
Formula: C23H26FN3O2
SMILES:   Fc1ccc(cc1)C(N1CCOCC1)CNC(=O)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C23H26FN3O2/c1-15-16(2)26-21-8-5-18(13-20(15)21)23(28)25-14-22(27-9-11-29-12-10-27)17-3-6-19(24)7-4-17/h3-8,13,22,26H,9-12,14H2,1-2H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.478 g/mol  logS: -4.54702  SlogP: 3.82264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592181  Sterimol/B1: 2.28118  Sterimol/B2: 3.9901  Sterimol/B3: 4.71707
  Sterimol/B4: 7.54039  Sterimol/L: 19.3071 
 
 Surface and Volume Properties
  Accessible surface: 667.037  Positive charged surface: 430.947  Negative charged surface: 231.202  Volume: 382
  Hydrophobic surface: 585.979  Hydrophilic surface: 81.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01683085
ENAMINE-ZINC06601983