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PUBCHEM-ZINC02032922

 MMsINC code: MMs02859658
Type: Neutral
Formula: C19H23N3S
SMILES:   S1c2c(cccc2)C(N2CCN(CC2)C)Cc2cc(N)ccc12
InChI:   InChI=1/C19H23N3S/c1-21-8-10-22(11-9-21)17-13-14-12-15(20)6-7-18(14)23-19-5-3-2-4-16(17)19/h2-7,12,17H,8-11,13,20H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.48 g/mol  logS: -4.05307  SlogP: 3.36007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10166  Sterimol/B1: 3.38293  Sterimol/B2: 3.66254  Sterimol/B3: 3.94158
  Sterimol/B4: 8.59211  Sterimol/L: 14.6681 
 
 Surface and Volume Properties
  Accessible surface: 553.815  Positive charged surface: 395.931  Negative charged surface: 157.883  Volume: 321.75
  Hydrophobic surface: 460.643  Hydrophilic surface: 93.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02859659
PUBCHEM-ZINC02032922