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CHEMDIV-ZINC04901171

 MMsINC code: MMs00962122
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NCCN(CCCC)C
InChI:   InChI=1/C20H25N3O2S/c1-4-5-9-23(2)10-8-21-19(24)18-13-15-11-14-12-16(25-3)6-7-17(14)22-20(15)26-18/h6-7,11-13H,4-5,8-10H2,1-3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -5.52987  SlogP: 3.9198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010654  Sterimol/B1: 2.46488  Sterimol/B2: 3.54408  Sterimol/B3: 4.20656
  Sterimol/B4: 5.06461  Sterimol/L: 24.943 
 
 Surface and Volume Properties
  Accessible surface: 683.167  Positive charged surface: 467.495  Negative charged surface: 203.756  Volume: 364.5
  Hydrophobic surface: 569.321  Hydrophilic surface: 113.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00962123
CHEMDIV-ZINC04901171