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COMGENEX-ZINC04458980

 MMsINC code: MMs01140330
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2n(Cc3cc(ccc3)C)c(cc2cc1)C(=O)NCCN1CCOCC1
InChI:   InChI=1/C21H25N3O2S/c1-16-3-2-4-17(13-16)15-24-19(14-18-5-12-27-21(18)24)20(25)22-6-7-23-8-10-26-11-9-23/h2-5,12-14H,6-11,15H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -4.71728  SlogP: 3.38792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486673  Sterimol/B1: 2.19054  Sterimol/B2: 2.9306  Sterimol/B3: 3.88953
  Sterimol/B4: 9.17073  Sterimol/L: 17.2752 
 
 Surface and Volume Properties
  Accessible surface: 636.382  Positive charged surface: 404.742  Negative charged surface: 225.779  Volume: 371.125
  Hydrophobic surface: 569.172  Hydrophilic surface: 67.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01140331
COMGENEX-ZINC04458980