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CHEMDIV-ZINC04900761

 MMsINC code: MMs00962022
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NCCCN(Cc1ccccc1)C
InChI:   InChI=1/C24H25N3O2S/c1-27(16-17-7-4-3-5-8-17)12-6-11-25-23(28)22-15-19-13-18-14-20(29-2)9-10-21(18)26-24(19)30-22/h3-5,7-10,13-15H,6,11-12,16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -6.45534  SlogP: 4.9764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017804  Sterimol/B1: 2.26305  Sterimol/B2: 4.22026  Sterimol/B3: 5.11565
  Sterimol/B4: 5.50111  Sterimol/L: 25.3651 
 
 Surface and Volume Properties
  Accessible surface: 746.713  Positive charged surface: 474.735  Negative charged surface: 260.656  Volume: 409.75
  Hydrophobic surface: 649.813  Hydrophilic surface: 96.9
 
 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


MMs00962023
CHEMDIV-ZINC04900761