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CHEMDIV-ZINC06806276

 MMsINC code: MMs01033586
Type: Neutral
Formula: C20H30N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCN(CC)CC
InChI:   InChI=1/C20H30N4OS/c1-4-23(5-2)13-10-21-19(25)16-6-7-17-18(14-16)26-20(22-17)24-11-8-15(3)9-12-24/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=92.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.553 g/mol  logS: -4.56695  SlogP: 3.6042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163234  Sterimol/B1: 2.33402  Sterimol/B2: 2.44265  Sterimol/B3: 4.32557
  Sterimol/B4: 6.13198  Sterimol/L: 22.4025 
 
 Surface and Volume Properties
  Accessible surface: 696.198  Positive charged surface: 496.195  Negative charged surface: 200.003  Volume: 378
  Hydrophobic surface: 554.711  Hydrophilic surface: 141.487
 
 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


MMs01033587
CHEMDIV-ZINC06806276