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CHEMBRIDGE-ZINC04271701

 MMsINC code: MMs00767117
Type: Neutral
Formula: C17H25N3O3
SMILES:   O(C(=O)c1ccc(NC(=O)NCCN2CCCCC2)cc1)CC
InChI:   InChI=1/C17H25N3O3/c1-2-23-16(21)14-6-8-15(9-7-14)19-17(22)18-10-13-20-11-4-3-5-12-20/h6-9H,2-5,10-13H2,1H3,(H2,18,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.405 g/mol  logS: -2.78917  SlogP: 2.4707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243432  Sterimol/B1: 2.53581  Sterimol/B2: 3.82422  Sterimol/B3: 3.82747
  Sterimol/B4: 4.00608  Sterimol/L: 21.7905 
 
 Surface and Volume Properties
  Accessible surface: 625.645  Positive charged surface: 471.05  Negative charged surface: 154.595  Volume: 319
  Hydrophobic surface: 497.917  Hydrophilic surface: 127.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00767118
CHEMBRIDGE-ZINC04271701