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NCID-ZINC01628049

 MMsINC code: MMs02273872
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(CC)C1CCCC(CC(=O)NNc2ccccc2)C1O
InChI:   InChI=1/C16H24N2O3/c1-2-21-14-10-6-7-12(16(14)20)11-15(19)18-17-13-8-4-3-5-9-13/h3-5,8-9,12,14,16-17,20H,2,6-7,10-11H2,1H3,(H,18,19)/t12-,14+,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.26397  SlogP: 2.0859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802891  Sterimol/B1: 2.2475  Sterimol/B2: 2.39976  Sterimol/B3: 5.89497
  Sterimol/B4: 6.17385  Sterimol/L: 17.9161 
 
 Surface and Volume Properties
  Accessible surface: 562.877  Positive charged surface: 391.814  Negative charged surface: 171.062  Volume: 295
  Hydrophobic surface: 446.08  Hydrophilic surface: 116.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.