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CHEMDIV-ZINC04939053

 MMsINC code: MMs00971689
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1c-2c(cc1C(=O)NCCN(CC)CC)C(=O)N(c1c-2cccc1)CC
InChI:   InChI=1/C20H25N3O2S/c1-4-22(5-2)12-11-21-19(24)17-13-15-18(26-17)14-9-7-8-10-16(14)23(6-3)20(15)25/h7-10,13H,4-6,11-12H2,1-3H3,(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -4.83088  SlogP: 3.4668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244882  Sterimol/B1: 2.50936  Sterimol/B2: 2.78439  Sterimol/B3: 4.2729
  Sterimol/B4: 7.72998  Sterimol/L: 19.0579 
 
 Surface and Volume Properties
  Accessible surface: 654.685  Positive charged surface: 413.508  Negative charged surface: 241.177  Volume: 364
  Hydrophobic surface: 510.793  Hydrophilic surface: 143.892
 
 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


MMs00971690
CHEMDIV-ZINC04939053