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CHEMDIV-ZINC04434659

 MMsINC code: MMs00935343
Type: Neutral
Formula: C20H35N3O3
SMILES:   O1CCN(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)/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.518 g/mol  logS: -3.08038  SlogP: 1.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202113  Sterimol/B1: 2.24807  Sterimol/B2: 3.60691  Sterimol/B3: 6.28455
  Sterimol/B4: 8.56852  Sterimol/L: 14.2411 
 
 Surface and Volume Properties
  Accessible surface: 605.654  Positive charged surface: 461.721  Negative charged surface: 143.932  Volume: 374
  Hydrophobic surface: 519.404  Hydrophilic surface: 86.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs00935344
CHEMDIV-ZINC04434659