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ASINEX-ZINC04856384

 MMsINC code: MMs00385131
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccc(N2CCN(CC2)C(CC(C)C)c2nnnn2Cc2ccccc2)cc1
InChI:   InChI=1/C24H32N6O/c1-19(2)17-23(24-25-26-27-30(24)18-20-7-5-4-6-8-20)29-15-13-28(14-16-29)21-9-11-22(31-3)12-10-21/h4-12,19,23H,13-18H2,1-3H3/t23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=202.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -4.18103  SlogP: 4.0013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790434  Sterimol/B1: 2.50612  Sterimol/B2: 4.06622  Sterimol/B3: 5.88985
  Sterimol/B4: 6.06718  Sterimol/L: 21.0182 
 
 Surface and Volume Properties
  Accessible surface: 688.682  Positive charged surface: 457.302  Negative charged surface: 204.112  Volume: 423
  Hydrophobic surface: 598.829  Hydrophilic surface: 89.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs00385132
ASINEX-ZINC04856384