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ENAMINE-ZINC06587163

 MMsINC code: MMs01678900
Type: Neutral
Formula: C24H27FN4O2
SMILES:   Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(=O)N2CCN(CC2)CCC)cc1
InChI:   InChI=1/C24H27FN4O2/c1-3-11-27-12-14-28(15-13-27)24(30)22-17-29(20-9-7-19(25)8-10-20)26-23(22)18-5-4-6-21(16-18)31-2/h4-10,16-17H,3,11-15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.504 g/mol  logS: -4.89518  SlogP: 3.8548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562867  Sterimol/B1: 2.154  Sterimol/B2: 5.09851  Sterimol/B3: 6.34685
  Sterimol/B4: 9.51951  Sterimol/L: 18.214 
 
 Surface and Volume Properties
  Accessible surface: 719.28  Positive charged surface: 475.662  Negative charged surface: 243.618  Volume: 410.625
  Hydrophobic surface: 637.659  Hydrophilic surface: 81.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01678901
ENAMINE-ZINC06587163