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IFLAB-ZINC04305641

 MMsINC code: MMs02038530
Type: Neutral
Formula: C20H26N4O2S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)C(=O)NCCN(C)C
InChI:   InChI=1/C20H26N4O2S/c1-23(2)12-10-21-19(25)20(26)22-14-17(18-8-5-13-27-18)24-11-9-15-6-3-4-7-16(15)24/h3-8,13,17H,9-12,14H2,1-2H3,(H,21,25)(H,22,26)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.52 g/mol  logS: -3.31376  SlogP: 1.74137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586503  Sterimol/B1: 3.36649  Sterimol/B2: 4.39807  Sterimol/B3: 6.70789
  Sterimol/B4: 6.74256  Sterimol/L: 17.7503 
 
 Surface and Volume Properties
  Accessible surface: 673.747  Positive charged surface: 465.288  Negative charged surface: 208.459  Volume: 376.25
  Hydrophobic surface: 583.328  Hydrophilic surface: 90.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02038531
IFLAB-ZINC04305641