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ENAMINE-ZINC05638145

 MMsINC code: MMs01630611
Type: Neutral
Formula: C22H31N5O4
SMILES:   O=C1NC(=O)N(CCCC)C(N)=C1N(C(=O)CN1CCCc2c1cccc2)CCOC
InChI:   InChI=1/C22H31N5O4/c1-3-4-12-27-20(23)19(21(29)24-22(27)30)26(13-14-31-2)18(28)15-25-11-7-9-16-8-5-6-10-17(16)25/h5-6,8,10H,3-4,7,9,11-15,23H2,1-2H3,(H,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.521 g/mol  logS: -3.77954  SlogP: 1.39387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714146  Sterimol/B1: 2.91551  Sterimol/B2: 3.09206  Sterimol/B3: 4.79706
  Sterimol/B4: 9.32698  Sterimol/L: 18.6196 
 
 Surface and Volume Properties
  Accessible surface: 709.765  Positive charged surface: 519.921  Negative charged surface: 189.843  Volume: 413.5
  Hydrophobic surface: 532.19  Hydrophilic surface: 177.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.