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PUBCHEM-ZINC04683375

 MMsINC code: MMs03155947
Type: Neutral
Formula: C21H27N3S
SMILES:   S=C(Nc1ccccc1C)NCC1CCN(C1)C(C)c1ccccc1
InChI:   InChI=1/C21H27N3S/c1-16-8-6-7-11-20(16)23-21(25)22-14-18-12-13-24(15-18)17(2)19-9-4-3-5-10-19/h3-11,17-18H,12-15H2,1-2H3,(H2,22,23,25)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.534 g/mol  logS: -5.22524  SlogP: 4.46002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623602  Sterimol/B1: 2.41419  Sterimol/B2: 3.31416  Sterimol/B3: 5.3132
  Sterimol/B4: 6.52502  Sterimol/L: 18.0192 
 
 Surface and Volume Properties
  Accessible surface: 652.575  Positive charged surface: 422.444  Negative charged surface: 230.131  Volume: 364.375
  Hydrophobic surface: 559.665  Hydrophilic surface: 92.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03155948
PUBCHEM-ZINC04683375