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PUBCHEM-ZINC01851940

 MMsINC code: MMs02826134
Type: Neutral
Formula: C21H25NO2
SMILES:   O(C(=O)C(c1ccccc1)c1ccccc1)CCC1N(CCC1)C
InChI:   InChI=1/C21H25NO2/c1-22-15-8-13-19(22)14-16-24-21(23)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.436 g/mol  logS: -4.12258  SlogP: 3.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797836  Sterimol/B1: 3.73105  Sterimol/B2: 4.20737  Sterimol/B3: 4.58379
  Sterimol/B4: 6.49892  Sterimol/L: 16.2019 
 
 Surface and Volume Properties
  Accessible surface: 621.113  Positive charged surface: 430.349  Negative charged surface: 190.764  Volume: 340.125
  Hydrophobic surface: 592.5  Hydrophilic surface: 28.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02826135
PUBCHEM-ZINC01851940