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PUBCHEM-ZINC06036562

 MMsINC code: MMs03506448
Type: Ionized
Formula: C20H45N4O4+
SMILES:   OC(CN1CCN(CC[NH+](CCN(CC1)CC(O)C)CC(O)C)CC(O)C)C
InChI:   InChI=1/C20H44N4O4/c1-17(25)13-21-5-7-22(14-18(2)26)9-11-24(16-20(4)28)12-10-23(8-6-21)15-19(3)27/h17-20,25-28H,5-16H2,1-4H3/p+1/t17-,18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.604 g/mol  logS: 0.19477  SlogP: -2.6859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.679814  Sterimol/B1: 2.04601  Sterimol/B2: 4.87346  Sterimol/B3: 7.01848
  Sterimol/B4: 11.6043  Sterimol/L: 13.3153 
 
 Surface and Volume Properties
  Accessible surface: 674.041  Positive charged surface: 550.996  Negative charged surface: 123.045  Volume: 438.375
  Hydrophobic surface: 470.407  Hydrophilic surface: 203.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03506447
PUBCHEM-ZINC06036562