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PUBCHEM-ZINC03601817

 MMsINC code: MMs03019097
Type: Neutral
Formula: C17H29N3O3
SMILES:   O(CC(O)CNC(C)C)c1ccc(NC(=O)NCCCC)cc1
InChI:   InChI=1/C17H29N3O3/c1-4-5-10-18-17(22)20-14-6-8-16(9-7-14)23-12-15(21)11-19-13(2)3/h6-9,13,15,19,21H,4-5,10-12H2,1-3H3,(H2,18,20,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.437 g/mol  logS: -2.74159  SlogP: 2.3459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194265  Sterimol/B1: 3.00366  Sterimol/B2: 3.37375  Sterimol/B3: 4.09418
  Sterimol/B4: 4.35436  Sterimol/L: 23.9125 
 
 Surface and Volume Properties
  Accessible surface: 677.971  Positive charged surface: 492.551  Negative charged surface: 185.421  Volume: 337.375
  Hydrophobic surface: 483.939  Hydrophilic surface: 194.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03019098
PUBCHEM-ZINC03601817