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NCID-ZINC01684193

 MMsINC code: MMs02317673
Type: Tautomer
Formula: C19H22N2S
SMILES:   S1c2c(N(c3c1cccc3)CCCN1CCCC1)cccc2
InChI:   InChI=1/C19H22N2S/c1-3-10-18-16(8-1)21(15-7-14-20-12-5-6-13-20)17-9-2-4-11-19(17)22-18/h1-4,8-11H,5-7,12-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.465 g/mol  logS: -4.39224  SlogP: 4.7752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614091  Sterimol/B1: 2.82568  Sterimol/B2: 3.41096  Sterimol/B3: 3.6563
  Sterimol/B4: 9.5076  Sterimol/L: 14.8691 
 
 Surface and Volume Properties
  Accessible surface: 561.082  Positive charged surface: 368.053  Negative charged surface: 193.029  Volume: 314.25
  Hydrophobic surface: 514.304  Hydrophilic surface: 46.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs02317672
NCID-ZINC01684193