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CHEMDIV-ZINC02734032

 MMsINC code: MMs00887158
Type: Neutral
Formula: C21H25N3S
SMILES:   S(C)c1ccc(cc1)CN1CCN(CC1)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C21H25N3S/c1-25-19-8-6-17(7-9-19)15-23-10-12-24(13-11-23)16-18-14-22-21-5-3-2-4-20(18)21/h2-9,14,22H,10-13,15-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.518 g/mol  logS: -4.38226  SlogP: 4.7404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904723  Sterimol/B1: 2.20007  Sterimol/B2: 3.90916  Sterimol/B3: 4.38162
  Sterimol/B4: 8.38637  Sterimol/L: 17.4163 
 
 Surface and Volume Properties
  Accessible surface: 636.794  Positive charged surface: 412.542  Negative charged surface: 219.921  Volume: 358.375
  Hydrophobic surface: 538.22  Hydrophilic surface: 98.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs00887159
CHEMDIV-ZINC02734032