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CHEMBRIDGE-ZINC01175973

 MMsINC code: MMs00680456
Type: Neutral
Formula: C22H26N2O2
SMILES:   O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(CC)C)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O2/c1-4-16(3)17-7-9-19(10-8-17)23-22(26)18-13-21(25)24(14-18)20-11-5-15(2)6-12-20/h5-12,16,18H,4,13-14H2,1-3H3,(H,23,26)/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -5.75815  SlogP: 4.50012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370835  Sterimol/B1: 2.55047  Sterimol/B2: 2.61768  Sterimol/B3: 5.00768
  Sterimol/B4: 5.97849  Sterimol/L: 21.1503 
 
 Surface and Volume Properties
  Accessible surface: 654.154  Positive charged surface: 419.163  Negative charged surface: 234.991  Volume: 361
  Hydrophobic surface: 541.617  Hydrophilic surface: 112.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.