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ASINEX-ZINC04943197

 MMsINC code: MMs00407731
Type: Neutral
Formula: C23H29N3O2
SMILES:   O1CCN(CC1)Cc1nc2c(n1CCCCOc1ccc(cc1)C)cccc2
InChI:   InChI=1/C23H29N3O2/c1-19-8-10-20(11-9-19)28-15-5-4-12-26-22-7-3-2-6-21(22)24-23(26)18-25-13-16-27-17-14-25/h2-3,6-11H,4-5,12-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.41552  SlogP: 4.56892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103949  Sterimol/B1: 2.78221  Sterimol/B2: 5.2854  Sterimol/B3: 6.52412
  Sterimol/B4: 6.60499  Sterimol/L: 18.2283 
 
 Surface and Volume Properties
  Accessible surface: 696.49  Positive charged surface: 488.517  Negative charged surface: 207.972  Volume: 392.25
  Hydrophobic surface: 654.453  Hydrophilic surface: 42.037
 
 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


MMs00407732
ASINEX-ZINC04943197