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CHEMDIV-ZINC04894230

 MMsINC code: MMs00961814
Type: Neutral
Formula: C20H28N2O2
SMILES:   O=C1N(C(CC)C)C(c2c1cccc2)C(=O)NC1CCC(CC1)C
InChI:   InChI=1/C20H28N2O2/c1-4-14(3)22-18(16-7-5-6-8-17(16)20(22)24)19(23)21-15-11-9-13(2)10-12-15/h5-8,13-15,18H,4,9-12H2,1-3H3,(H,21,23)/t13-,14-,15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.456 g/mol  logS: -4.56254  SlogP: 3.7724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124502  Sterimol/B1: 2.22678  Sterimol/B2: 2.85477  Sterimol/B3: 6.06681
  Sterimol/B4: 8.68039  Sterimol/L: 14.8755 
 
 Surface and Volume Properties
  Accessible surface: 596.612  Positive charged surface: 415.564  Negative charged surface: 181.048  Volume: 341.375
  Hydrophobic surface: 495.731  Hydrophilic surface: 100.881
 
 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.