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CHEMDIV-ZINC05036517

 MMsINC code: MMs00982225
Type: Neutral
Formula: C23H30N4OS
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)NCCCN1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C23H30N4OS/c1-2-27-20-9-16-29-22(20)17-21(27)23(28)24-10-6-11-25-12-14-26(15-13-25)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)=72.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.586 g/mol  logS: -3.73189  SlogP: 4.1932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360178  Sterimol/B1: 3.16915  Sterimol/B2: 3.40799  Sterimol/B3: 4.5014
  Sterimol/B4: 7.38912  Sterimol/L: 21.0319 
 
 Surface and Volume Properties
  Accessible surface: 739.305  Positive charged surface: 499.208  Negative charged surface: 240.098  Volume: 414.625
  Hydrophobic surface: 668.567  Hydrophilic surface: 70.738
 
 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


MMs00982226
CHEMDIV-ZINC05036517