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ENAMINE-ZINC06588817

 MMsINC code: MMs01679809
Type: Neutral
Formula: C23H27N5O2
SMILES:   O1CCN(CC1)C(CNC(=O)c1cn(nc1-c1cccnc1)-c1ccccc1)(C)C
InChI:   InChI=1/C23H27N5O2/c1-23(2,27-11-13-30-14-12-27)17-25-22(29)20-16-28(19-8-4-3-5-9-19)26-21(20)18-7-6-10-24-15-18/h3-10,15-16H,11-14,17H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.502 g/mol  logS: -3.66575  SlogP: 2.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114532  Sterimol/B1: 3.49295  Sterimol/B2: 6.11174  Sterimol/B3: 6.3606
  Sterimol/B4: 8.78779  Sterimol/L: 14.8783 
 
 Surface and Volume Properties
  Accessible surface: 693.284  Positive charged surface: 461.763  Negative charged surface: 231.521  Volume: 398.625
  Hydrophobic surface: 584.33  Hydrophilic surface: 108.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01679810
ENAMINE-ZINC06588817