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ASINEX-ZINC04230370

 MMsINC code: MMs00319357
Type: Tautomer
Formula: C24H31N5
SMILES:   n1nnn(Cc2ccccc2)c1C(N1CCC(CC1)Cc1ccccc1)C(C)C
InChI:   InChI=1/C24H31N5/c1-19(2)23(24-25-26-27-29(24)18-22-11-7-4-8-12-22)28-15-13-21(14-16-28)17-20-9-5-3-6-10-20/h3-12,19,21,23H,13-18H2,1-2H3/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.547 g/mol  logS: -4.20292  SlogP: 4.73507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139907  Sterimol/B1: 2.57395  Sterimol/B2: 4.39119  Sterimol/B3: 4.68079
  Sterimol/B4: 9.88676  Sterimol/L: 15.7262 
 
 Surface and Volume Properties
  Accessible surface: 656.962  Positive charged surface: 393.691  Negative charged surface: 230.842  Volume: 405.25
  Hydrophobic surface: 588.676  Hydrophilic surface: 68.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00319356
ASINEX-ZINC04230370