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ASINEX-ZINC04316473

 MMsINC code: MMs00325218
Type: Neutral
Formula: C22H28N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC=C)N1CCN(CC1)CCCc1ccccc1)C
InChI:   InChI=1/C22H28N6O2/c1-3-11-28-18-19(25(2)22(30)24-20(18)29)23-21(28)27-15-13-26(14-16-27)12-7-10-17-8-5-4-6-9-17/h3-6,8-9H,1,7,10-16H2,2H3,(H,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -3.89757  SlogP: 2.38987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814919  Sterimol/B1: 2.14773  Sterimol/B2: 4.19486  Sterimol/B3: 5.02254
  Sterimol/B4: 9.54926  Sterimol/L: 19.3448 
 
 Surface and Volume Properties
  Accessible surface: 706.737  Positive charged surface: 510.119  Negative charged surface: 196.618  Volume: 401.375
  Hydrophobic surface: 521.516  Hydrophilic surface: 185.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00325219
ASINEX-ZINC04316473