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CHEMDIV-ZINC06911057

 MMsINC code: MMs01059868
Type: Neutral
Formula: C25H31FN4O
SMILES:   Fc1ccccc1N1CCN(CC1)CCCNC(=O)c1cc2c(n(C)c(C)c2C)cc1
InChI:   InChI=1/C25H31FN4O/c1-18-19(2)28(3)23-10-9-20(17-21(18)23)25(31)27-11-6-12-29-13-15-30(16-14-29)24-8-5-4-7-22(24)26/h4-5,7-10,17H,6,11-16H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.548 g/mol  logS: -4.45401  SlogP: 4.23554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170692  Sterimol/B1: 2.57275  Sterimol/B2: 3.43184  Sterimol/B3: 3.45813
  Sterimol/B4: 6.92404  Sterimol/L: 23.6474 
 
 Surface and Volume Properties
  Accessible surface: 760.598  Positive charged surface: 522.658  Negative charged surface: 232.134  Volume: 423.875
  Hydrophobic surface: 697.916  Hydrophilic surface: 62.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01059869
CHEMDIV-ZINC06911057