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CHEMDIV-ZINC06625477

 MMsINC code: MMs00999014
Type: Neutral
Formula: C22H28N2O
SMILES:   O=C(NC1CCCCC1)C(N(Cc1ccccc1)C)c1ccccc1
InChI:   InChI=1/C22H28N2O/c1-24(17-18-11-5-2-6-12-18)21(19-13-7-3-8-14-19)22(25)23-20-15-9-4-10-16-20/h2-3,5-8,11-14,20-21H,4,9-10,15-17H2,1H3,(H,23,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.479 g/mol  logS: -4.66794  SlogP: 4.6705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116171  Sterimol/B1: 2.55986  Sterimol/B2: 5.2464  Sterimol/B3: 6.29423
  Sterimol/B4: 6.53404  Sterimol/L: 15.4331 
 
 Surface and Volume Properties
  Accessible surface: 618.949  Positive charged surface: 428.473  Negative charged surface: 190.476  Volume: 361.625
  Hydrophobic surface: 595.606  Hydrophilic surface: 23.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00999015
CHEMDIV-ZINC06625477