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ASINEX-ZINC04856361

 MMsINC code: MMs00385113
Type: Neutral
Formula: C24H32N6O
SMILES:   O(C)c1ccccc1N1CCN(CC1)C(CCCC)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C24H32N6O/c1-3-4-12-22(24-25-26-27-30(24)19-20-10-6-5-7-11-20)29-17-15-28(16-18-29)21-13-8-9-14-23(21)31-2/h5-11,13-14,22H,3-4,12,15-19H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.561 g/mol  logS: -4.18103  SlogP: 4.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192789  Sterimol/B1: 2.44696  Sterimol/B2: 3.84064  Sterimol/B3: 6.10647
  Sterimol/B4: 12.8069  Sterimol/L: 14.9171 
 
 Surface and Volume Properties
  Accessible surface: 720.598  Positive charged surface: 487.726  Negative charged surface: 199.778  Volume: 424.375
  Hydrophobic surface: 642.246  Hydrophilic surface: 78.352
 
 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


MMs00385114
ASINEX-ZINC04856361