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ASINEX-ZINC04851474

 MMsINC code: MMs00381992
Type: Neutral
Formula: C23H24N6O
SMILES:   O1CCN(CC1)C(c1cc2c(nccc2)cc1)c1nnnn1CCc1ccccc1
InChI:   InChI=1/C23H24N6O/c1-2-5-18(6-3-1)10-12-29-23(25-26-27-29)22(28-13-15-30-16-14-28)20-8-9-21-19(17-20)7-4-11-24-21/h1-9,11,17,22H,10,12-16H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.486 g/mol  logS: -3.41003  SlogP: 3.24747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202344  Sterimol/B1: 3.19016  Sterimol/B2: 4.78653  Sterimol/B3: 6.87115
  Sterimol/B4: 8.78452  Sterimol/L: 15.6344 
 
 Surface and Volume Properties
  Accessible surface: 653.497  Positive charged surface: 404.429  Negative charged surface: 211.945  Volume: 390.25
  Hydrophobic surface: 585.042  Hydrophilic surface: 68.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00381993
ASINEX-ZINC04851474