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ASINEX-ZINC04981842

 MMsINC code: MMs00421410
Type: Neutral
Formula: C22H32N4O2
SMILES:   O=C(N1CC2N(CCC2)CC1)C1(NC(=O)NCc2ccccc2)CCCCC1
InChI:   InChI=1/C22H32N4O2/c27-20(26-15-14-25-13-7-10-19(25)17-26)22(11-5-2-6-12-22)24-21(28)23-16-18-8-3-1-4-9-18/h1,3-4,8-9,19H,2,5-7,10-17H2,(H2,23,24,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.524 g/mol  logS: -3.50906  SlogP: 2.7617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127538  Sterimol/B1: 3.04642  Sterimol/B2: 3.27034  Sterimol/B3: 4.73902
  Sterimol/B4: 9.86809  Sterimol/L: 16.7625 
 
 Surface and Volume Properties
  Accessible surface: 661.789  Positive charged surface: 489.708  Negative charged surface: 172.082  Volume: 388.625
  Hydrophobic surface: 603.299  Hydrophilic surface: 58.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00421411
ASINEX-ZINC04981842