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CHEMDIV-ZINC06936582

 MMsINC code: MMs01064846
Type: Ionized
Formula: C20H32N7O+
SMILES:   O=C(NCC[NH+](C)C)C1CCN(CC1)c1ncnc2n3CCCCCc3nc12
InChI:   InChI=1/C20H31N7O/c1-25(2)13-9-21-20(28)15-7-11-26(12-8-15)18-17-19(23-14-22-18)27-10-5-3-4-6-16(27)24-17/h14-15H,3-13H2,1-2H3,(H,21,28)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.524 g/mol  logS: -2.58055  SlogP: 0.29617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345344  Sterimol/B1: 3.19311  Sterimol/B2: 3.98545  Sterimol/B3: 4.24129
  Sterimol/B4: 6.27284  Sterimol/L: 21.5385 
 
 Surface and Volume Properties
  Accessible surface: 699.414  Positive charged surface: 627.89  Negative charged surface: 71.5233  Volume: 391
  Hydrophobic surface: 522.984  Hydrophilic surface: 176.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01064845
CHEMDIV-ZINC06936582