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PUBCHEM-ZINC00994874

 MMsINC code: MMs02752082
Type: Neutral
Formula: C22H32N2O3
SMILES:   O=C1N(CC(C1)c1ccccc1)CC(C(O)C(=O)NC1CCCCC1)(C)C
InChI:   InChI=1/C22H32N2O3/c1-22(2,20(26)21(27)23-18-11-7-4-8-12-18)15-24-14-17(13-19(24)25)16-9-5-3-6-10-16/h3,5-6,9-10,17-18,20,26H,4,7-8,11-15H2,1-2H3,(H,23,27)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.509 g/mol  logS: -3.43829  SlogP: 2.8385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589086  Sterimol/B1: 2.69978  Sterimol/B2: 4.24601  Sterimol/B3: 5.27362
  Sterimol/B4: 6.08699  Sterimol/L: 17.9481 
 
 Surface and Volume Properties
  Accessible surface: 646.306  Positive charged surface: 430.468  Negative charged surface: 215.838  Volume: 379.125
  Hydrophobic surface: 525.419  Hydrophilic surface: 120.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.