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ASINEX-ZINC04066719

 MMsINC code: MMs00301567
Type: Neutral
Formula: C23H36N4O
SMILES:   O=C(Nc1cc(nc2c1cccc2)N(C)C)CN(CCCCC)CCCCC
InChI:   InChI=1/C23H36N4O/c1-5-7-11-15-27(16-12-8-6-2)18-23(28)25-21-17-22(26(3)4)24-20-14-10-9-13-19(20)21/h9-10,13-14,17H,5-8,11-12,15-16,18H2,1-4H3,(H,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.568 g/mol  logS: -5.43091  SlogP: 4.9217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183614  Sterimol/B1: 2.2945  Sterimol/B2: 4.42819  Sterimol/B3: 6.67995
  Sterimol/B4: 12.1077  Sterimol/L: 17.6133 
 
 Surface and Volume Properties
  Accessible surface: 762.351  Positive charged surface: 600.941  Negative charged surface: 157.131  Volume: 418.5
  Hydrophobic surface: 674.053  Hydrophilic surface: 88.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00301568
ASINEX-ZINC04066719