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ENAMINE-ZINC06510541

 MMsINC code: MMs01667048
Type: Neutral
Formula: C23H26FN3O2
SMILES:   Fc1ccc(cc1)C(N1CCOCC1)CNC(=O)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H26FN3O2/c24-19-8-5-17(6-9-19)22(27-11-13-29-14-12-27)16-26-23(28)10-7-18-15-25-21-4-2-1-3-20(18)21/h1-6,8-9,15,22,25H,7,10-14,16H2,(H,26,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.478 g/mol  logS: -4.01655  SlogP: 3.52477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858129  Sterimol/B1: 2.56591  Sterimol/B2: 2.71015  Sterimol/B3: 5.52773
  Sterimol/B4: 6.95181  Sterimol/L: 19.1657 
 
 Surface and Volume Properties
  Accessible surface: 678.268  Positive charged surface: 450.049  Negative charged surface: 224  Volume: 384
  Hydrophobic surface: 576.459  Hydrophilic surface: 101.809
 
 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


MMs01667049
ENAMINE-ZINC06510541