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ENAMINE-ZINC06510555

 MMsINC code: MMs01667067
Type: Neutral
Formula: C20H26N5S+
SMILES:   s1c2nc(nc(NCC3[NH+](CCC3)CC)c2c(C)c1C)-c1cccnc1
InChI:   InChI=1/C20H25N5S/c1-4-25-10-6-8-16(25)12-22-19-17-13(2)14(3)26-20(17)24-18(23-19)15-7-5-9-21-11-15/h5,7,9,11,16H,4,6,8,10,12H2,1-3H3,(H,22,23,24)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.529 g/mol  logS: -5.31486  SlogP: 2.84924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502635  Sterimol/B1: 2.28709  Sterimol/B2: 4.48388  Sterimol/B3: 6.86143
  Sterimol/B4: 7.60651  Sterimol/L: 14.979 
 
 Surface and Volume Properties
  Accessible surface: 644.486  Positive charged surface: 446.505  Negative charged surface: 187.204  Volume: 366.375
  Hydrophobic surface: 549.934  Hydrophilic surface: 94.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs01667068
ENAMINE-ZINC06510555