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ASINEX-ZINC04316484

 MMsINC code: MMs00325232
Type: Neutral
Formula: C22H28N6O2
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N1CCN(CC1)CCc1ccccc1)C
InChI:   InChI=1/C22H28N6O2/c1-16(2)15-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)10-9-17-7-5-4-6-8-17/h4-8H,1,9-15H2,2-3H3,(H,24,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.506 g/mol  logS: -3.71275  SlogP: 2.38987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570668  Sterimol/B1: 2.33385  Sterimol/B2: 2.75845  Sterimol/B3: 4.65933
  Sterimol/B4: 8.96281  Sterimol/L: 19.7281 
 
 Surface and Volume Properties
  Accessible surface: 684.776  Positive charged surface: 481.906  Negative charged surface: 202.87  Volume: 400.625
  Hydrophobic surface: 509.522  Hydrophilic surface: 175.254
 
 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


MMs00325233
ASINEX-ZINC04316484