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CHEMDIV-ZINC06936122

 MMsINC code: MMs01064691
Type: Neutral
Formula: C23H27FN6O
SMILES:   Fc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C23H27FN6O/c24-18-9-7-16(8-10-18)13-25-23(31)17-5-4-11-29(14-17)21-20-22(27-15-26-21)30-12-3-1-2-6-19(30)28-20/h7-10,15,17H,1-6,11-14H2,(H,25,31)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.508 g/mol  logS: -4.76993  SlogP: 3.75737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318599  Sterimol/B1: 2.50496  Sterimol/B2: 3.96659  Sterimol/B3: 5.0236
  Sterimol/B4: 6.08826  Sterimol/L: 21.6452 
 
 Surface and Volume Properties
  Accessible surface: 704.055  Positive charged surface: 517.523  Negative charged surface: 186.532  Volume: 397.875
  Hydrophobic surface: 588.907  Hydrophilic surface: 115.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.