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COMGENEX-ZINC04592041

 MMsINC code: MMs01151098
Type: Neutral
Formula: C19H27N5OS
SMILES:   s1nc(nc1N1CCC(CC1)C(=O)NCCN(C)C)Cc1ccccc1
InChI:   InChI=1/C19H27N5OS/c1-23(2)13-10-20-18(25)16-8-11-24(12-9-16)19-21-17(22-26-19)14-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.525 g/mol  logS: -3.26457  SlogP: 2.02307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455973  Sterimol/B1: 2.91351  Sterimol/B2: 3.26104  Sterimol/B3: 4.72563
  Sterimol/B4: 6.74758  Sterimol/L: 21.5445 
 
 Surface and Volume Properties
  Accessible surface: 684.277  Positive charged surface: 544.176  Negative charged surface: 140.102  Volume: 366.625
  Hydrophobic surface: 598.933  Hydrophilic surface: 85.344
 
 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


MMs01151099
COMGENEX-ZINC04592041