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COMGENEX-ZINC06774006

 MMsINC code: MMs01205996
Type: Neutral
Formula: C19H27N5OS
SMILES:   S(Cc1cc(ccc1)C(=O)NCCN(C)C)c1nc(cc(n1)N(C)C)C
InChI:   InChI=1/C19H27N5OS/c1-14-11-17(24(4)5)22-19(21-14)26-13-15-7-6-8-16(12-15)18(25)20-9-10-23(2)3/h6-8,11-12H,9-10,13H2,1-5H3,(H,20,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.525 g/mol  logS: -4.27486  SlogP: 2.70112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428351  Sterimol/B1: 2.34271  Sterimol/B2: 2.50746  Sterimol/B3: 6.65775
  Sterimol/B4: 7.61486  Sterimol/L: 22.0981 
 
 Surface and Volume Properties
  Accessible surface: 716.561  Positive charged surface: 549.566  Negative charged surface: 166.996  Volume: 377
  Hydrophobic surface: 606.775  Hydrophilic surface: 109.786
 
 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


MMs01205997
COMGENEX-ZINC06774006