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CHEMDIV-ZINC06797685

 MMsINC code: MMs01026153
Type: Neutral
Formula: C20H26N2OS
SMILES:   s1cc(c2CCCCc12)CN1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H26N2OS/c1-23-18-8-6-17(7-9-18)22-12-10-21(11-13-22)14-16-15-24-20-5-3-2-4-19(16)20/h6-9,15H,2-5,10-14H2,1H3

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Potential Energy
Epot(MMFF94)=142.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.507 g/mol  logS: -3.91986  SlogP: 4.22404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973382  Sterimol/B1: 2.84135  Sterimol/B2: 3.84282  Sterimol/B3: 4.53293
  Sterimol/B4: 6.67379  Sterimol/L: 17.8148 
 
 Surface and Volume Properties
  Accessible surface: 604.767  Positive charged surface: 446.218  Negative charged surface: 158.549  Volume: 342.375
  Hydrophobic surface: 576.027  Hydrophilic surface: 28.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01026154
CHEMDIV-ZINC06797685