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PUBCHEM-ZINC00000698

 MMsINC code: MMs02625223
Type: Neutral
Formula: C20H24N2S
SMILES:   S1c2c(N(c3c1cccc3)CCC1N(CCCC1)C)cccc2
InChI:   InChI=1/C20H24N2S/c1-21-14-7-6-8-16(21)13-15-22-17-9-2-4-11-19(17)23-20-12-5-3-10-18(20)22/h2-5,9-12,16H,6-8,13-15H2,1H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.492 g/mol  logS: -4.59401  SlogP: 5.1637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869145  Sterimol/B1: 2.29136  Sterimol/B2: 4.07498  Sterimol/B3: 5.19132
  Sterimol/B4: 8.18802  Sterimol/L: 14.4378 
 
 Surface and Volume Properties
  Accessible surface: 557.266  Positive charged surface: 372.863  Negative charged surface: 184.403  Volume: 330.75
  Hydrophobic surface: 512.979  Hydrophilic surface: 44.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02625224
PUBCHEM-ZINC00000698