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NCID-ZINC06010321

 MMsINC code: MMs02517112
Type: Neutral
Formula: C19H24N2OS
SMILES:   s1c2c(cc1C1(N3CCCCC3)CCC(=NO)CC1)cccc2
InChI:   InChI=1/C19H24N2OS/c22-20-16-8-10-19(11-9-16,21-12-4-1-5-13-21)18-14-15-6-2-3-7-17(15)23-18/h2-3,6-7,14,22H,1,4-5,8-13H2/b20-16-/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.48 g/mol  logS: -4.12662  SlogP: 5.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154951  Sterimol/B1: 3.65244  Sterimol/B2: 3.86504  Sterimol/B3: 4.24667
  Sterimol/B4: 7.40097  Sterimol/L: 14.4821 
 
 Surface and Volume Properties
  Accessible surface: 545.343  Positive charged surface: 350.949  Negative charged surface: 188.858  Volume: 321.375
  Hydrophobic surface: 466.772  Hydrophilic surface: 78.571
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02517113
NCID-ZINC06010321