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PUBCHEM-ZINC05738125

 MMsINC code: MMs03366955
Type: Neutral
Formula: C20H23NO2
SMILES:   OC(CC1NC(CCC1)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23NO2/c22-19(15-8-3-1-4-9-15)14-17-12-7-13-18(21-17)20(23)16-10-5-2-6-11-16/h1-6,8-11,17-19,21-22H,7,12-14H2/t17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.409 g/mol  logS: -3.97801  SlogP: 3.5992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901228  Sterimol/B1: 3.47065  Sterimol/B2: 3.98981  Sterimol/B3: 4.38443
  Sterimol/B4: 5.101  Sterimol/L: 17.9124 
 
 Surface and Volume Properties
  Accessible surface: 568.507  Positive charged surface: 350.193  Negative charged surface: 218.313  Volume: 319.75
  Hydrophobic surface: 505.64  Hydrophilic surface: 62.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03366956
PUBCHEM-ZINC05738125