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ASINEX-ZINC04858559

 MMsINC code: MMs00386202
Type: Neutral
Formula: C22H34N4O2
SMILES:   O=C(NC1CCN(CC1)CC(=O)Nc1ccc(N(C)C)cc1)C1CCCCC1
InChI:   InChI=1/C22H34N4O2/c1-25(2)20-10-8-18(9-11-20)23-21(27)16-26-14-12-19(13-15-26)24-22(28)17-6-4-3-5-7-17/h8-11,17,19H,3-7,12-16H2,1-2H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.54 g/mol  logS: -3.99174  SlogP: 2.852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360336  Sterimol/B1: 2.1377  Sterimol/B2: 2.71019  Sterimol/B3: 4.36613
  Sterimol/B4: 8.31102  Sterimol/L: 21.3715 
 
 Surface and Volume Properties
  Accessible surface: 715.771  Positive charged surface: 582.166  Negative charged surface: 133.605  Volume: 398.25
  Hydrophobic surface: 646.616  Hydrophilic surface: 69.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00386203
ASINEX-ZINC04858559