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ASINEX-ZINC04971042

 MMsINC code: MMs00418794
Type: Neutral
Formula: C23H30N4OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)NCCCN1CCN(CC1)CC
InChI:   InChI=1/C23H30N4OS/c1-2-25-12-14-26(15-13-25)11-6-10-24-23(28)21-17-22-20(9-16-29-22)27(21)18-19-7-4-3-5-8-19/h3-5,7-9,16-17H,2,6,10-15,18H2,1H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=73.3219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.586 g/mol  logS: -3.73189  SlogP: 3.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287554  Sterimol/B1: 3.46026  Sterimol/B2: 3.71308  Sterimol/B3: 5.05574
  Sterimol/B4: 6.93093  Sterimol/L: 20.7906 
 
 Surface and Volume Properties
  Accessible surface: 724.762  Positive charged surface: 490.318  Negative charged surface: 234.444  Volume: 412.75
  Hydrophobic surface: 654.126  Hydrophilic surface: 70.636
 
 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: 1
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Ions/Tautomers related molecules


MMs00418795
ASINEX-ZINC04971042