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PUBCHEM-ZINC06098421

 MMsINC code: MMs03543341
Type: Neutral
Formula: C19H26N7O2S+
SMILES:   S(CCCN/1C2=C(N\C\1=[N+]\1/CC(CCC/1)C)N(C)C(=O)NC2=O)c1ncccn1
InChI:   InChI=1/C19H25N7O2S/c1-13-6-3-9-25(12-13)18-22-15-14(16(27)23-19(28)24(15)2)26(18)10-5-11-29-17-20-7-4-8-21-17/h4,7-8,13H,3,5-6,9-12H2,1-2H3,(H,23,27,28)/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=45.5556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.53 g/mol  logS: -4.22643  SlogP: 1.0131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560378  Sterimol/B1: 3.10271  Sterimol/B2: 3.38389  Sterimol/B3: 3.9218
  Sterimol/B4: 9.56452  Sterimol/L: 17.9287 
 
 Surface and Volume Properties
  Accessible surface: 663.145  Positive charged surface: 495.706  Negative charged surface: 167.44  Volume: 383
  Hydrophobic surface: 438.32  Hydrophilic surface: 224.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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: no related molecules available.