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ASINEX-ZINC04943196

 MMsINC code: MMs00407729
Type: Neutral
Formula: C23H29N3O2
SMILES:   O1CCN(CC1)Cc1nc2c(n1CCCCOc1ccccc1C)cccc2
InChI:   InChI=1/C23H29N3O2/c1-19-8-2-5-11-22(19)28-15-7-6-12-26-21-10-4-3-9-20(21)24-23(26)18-25-13-16-27-17-14-25/h2-5,8-11H,6-7,12-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.10207  SlogP: 4.56892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12321  Sterimol/B1: 2.13538  Sterimol/B2: 5.64609  Sterimol/B3: 6.55225
  Sterimol/B4: 7.56487  Sterimol/L: 17.3375 
 
 Surface and Volume Properties
  Accessible surface: 688.04  Positive charged surface: 489.524  Negative charged surface: 198.516  Volume: 391.875
  Hydrophobic surface: 651.38  Hydrophilic surface: 36.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00407730
ASINEX-ZINC04943196