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CHEMDIV-ZINC00270317

 MMsINC code: MMs00848960
Type: Neutral
Formula: C22H26N2O
SMILES:   O=C(NC1CCCC1)C(N1CCc2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O/c1-16-10-12-18(13-11-16)21(22(25)23-19-7-3-4-8-19)24-15-14-17-6-2-5-9-20(17)24/h2,5-6,9-13,19,21H,3-4,7-8,14-15H2,1H3,(H,23,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.86647  SlogP: 4.25309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107184  Sterimol/B1: 2.02086  Sterimol/B2: 3.52465  Sterimol/B3: 3.66385
  Sterimol/B4: 10.777  Sterimol/L: 15.5178 
 
 Surface and Volume Properties
  Accessible surface: 606.094  Positive charged surface: 416.015  Negative charged surface: 190.079  Volume: 350.375
  Hydrophobic surface: 575.859  Hydrophilic surface: 30.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.