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CHEMDIV-ZINC06943483

 MMsINC code: MMs01067031
Type: Neutral
Formula: C20H29N3O3S
SMILES:   S1CC(N(C(=O)CC)C12CCN(CC2)C)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C20H29N3O3S/c1-4-18(24)23-17(14-27-20(23)9-11-22(2)12-10-20)19(25)21-13-15-5-7-16(26-3)8-6-15/h5-8,17H,4,9-14H2,1-3H3,(H,21,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=295.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.536 g/mol  logS: -3.50405  SlogP: 2.3537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560146  Sterimol/B1: 2.15086  Sterimol/B2: 3.37522  Sterimol/B3: 4.17483
  Sterimol/B4: 8.46301  Sterimol/L: 19.5055 
 
 Surface and Volume Properties
  Accessible surface: 643.718  Positive charged surface: 490.051  Negative charged surface: 153.668  Volume: 374.625
  Hydrophobic surface: 544.254  Hydrophilic surface: 99.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01067032
CHEMDIV-ZINC06943483