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ENAMINE-ZINC06881709

 MMsINC code: MMs01710120
Type: Neutral
Formula: C23H25FN4O2
SMILES:   Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(=O)N2CCN(CC2)CC)cc1
InChI:   InChI=1/C23H25FN4O2/c1-3-26-11-13-27(14-12-26)23(29)21-16-28(19-9-7-18(24)8-10-19)25-22(21)17-5-4-6-20(15-17)30-2/h4-10,15-16H,3,11-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.477 g/mol  logS: -4.69341  SlogP: 3.4647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600959  Sterimol/B1: 2.89416  Sterimol/B2: 4.29466  Sterimol/B3: 5.42275
  Sterimol/B4: 10.2607  Sterimol/L: 17.3379 
 
 Surface and Volume Properties
  Accessible surface: 686.601  Positive charged surface: 452.489  Negative charged surface: 234.112  Volume: 393.125
  Hydrophobic surface: 606.9  Hydrophilic surface: 79.701
 
 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


MMs01710121
ENAMINE-ZINC06881709