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PUBCHEM-ZINC01996726

 MMsINC code: MMs02839624
Type: Neutral
Formula: C19H22N2O
SMILES:   O(C)c1cc2n(c3c(c2cc1)cccc3)C1CCCN(C1)C
InChI:   InChI=1/C19H22N2O/c1-20-11-5-6-14(13-20)21-18-8-4-3-7-16(18)17-10-9-15(22-2)12-19(17)21/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.398 g/mol  logS: -3.91612  SlogP: 4.1653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112816  Sterimol/B1: 2.36419  Sterimol/B2: 3.2448  Sterimol/B3: 6.01378
  Sterimol/B4: 8.57544  Sterimol/L: 13.7545 
 
 Surface and Volume Properties
  Accessible surface: 536.418  Positive charged surface: 385.912  Negative charged surface: 140.643  Volume: 304.5
  Hydrophobic surface: 522.764  Hydrophilic surface: 13.654
 
 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


MMs02839625
PUBCHEM-ZINC01996726