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NANOSIN-ZINC02029788

 MMsINC code: MMs02201952
Type: Ionized
Formula: C16H27N2O3+
SMILES:   O(CC(=O)NCCC[NH+](CC)CC)c1ccc(OC)cc1
InChI:   InChI=1/C16H26N2O3/c1-4-18(5-2)12-6-11-17-16(19)13-21-15-9-7-14(20-3)8-10-15/h7-10H,4-6,11-13H2,1-3H3,(H,17,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -2.3879  SlogP: 0.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510281  Sterimol/B1: 2.08071  Sterimol/B2: 3.45273  Sterimol/B3: 4.57394
  Sterimol/B4: 6.56376  Sterimol/L: 19.3346 
 
 Surface and Volume Properties
  Accessible surface: 616.988  Positive charged surface: 473.026  Negative charged surface: 143.962  Volume: 317.25
  Hydrophobic surface: 498.751  Hydrophilic surface: 118.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02201951
NANOSIN-ZINC02029788