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CHEMDIV-ZINC04064592

 MMsINC code: MMs00924769
Type: Neutral
Formula: C21H22N2O2
SMILES:   O=C1N(C(=O)C2C1CC(CC2)C)c1ccc(cc1)Cc1ccncc1
InChI:   InChI=1/C21H22N2O2/c1-14-2-7-18-19(12-14)21(25)23(20(18)24)17-5-3-15(4-6-17)13-16-8-10-22-11-9-16/h3-6,8-11,14,18-19H,2,7,12-13H2,1H3/t14-,18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -4.48637  SlogP: 3.59797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543353  Sterimol/B1: 2.82113  Sterimol/B2: 3.79118  Sterimol/B3: 3.8072
  Sterimol/B4: 5.28374  Sterimol/L: 17.7127 
 
 Surface and Volume Properties
  Accessible surface: 586.29  Positive charged surface: 406.634  Negative charged surface: 179.656  Volume: 328.875
  Hydrophobic surface: 487.396  Hydrophilic surface: 98.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.