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CHEMDIV-ZINC04434656

 MMsINC code: MMs00935342
Type: Ionized
Formula: C20H36N3O3+
SMILES:   O1CC[NH+](CC1)CCN1C(CCC1=O)(C(=O)NC1CCCCCCC1)C
InChI:   InChI=1/C20H35N3O3/c1-20(19(25)21-17-7-5-3-2-4-6-8-17)10-9-18(24)23(20)12-11-22-13-15-26-16-14-22/h17H,2-16H2,1H3,(H,21,25)/p+1/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.526 g/mol  logS: -3.05599  SlogP: 0.5117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102041  Sterimol/B1: 2.29236  Sterimol/B2: 3.90294  Sterimol/B3: 6.4131
  Sterimol/B4: 7.09923  Sterimol/L: 17.4476 
 
 Surface and Volume Properties
  Accessible surface: 646.756  Positive charged surface: 511.696  Negative charged surface: 135.06  Volume: 381.125
  Hydrophobic surface: 540.373  Hydrophilic surface: 106.383
 
 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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MMs00935341
CHEMDIV-ZINC04434656