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CHEMDIV-ZINC03665940

 MMsINC code: MMs00916224
Type: Neutral
Formula: C22H27N3O3
SMILES:   OC1(N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2)C(=O)NCCC(C)C
InChI:   InChI=1/C22H27N3O3/c1-4-16-9-11-17(12-10-16)25-21(27)24-19-8-6-5-7-18(19)22(25,28)20(26)23-14-13-15(2)3/h5-12,15,28H,4,13-14H2,1-3H3,(H,23,26)(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -5.84301  SlogP: 3.91997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154029  Sterimol/B1: 3.00405  Sterimol/B2: 5.46248  Sterimol/B3: 5.7218
  Sterimol/B4: 7.26729  Sterimol/L: 15.5869 
 
 Surface and Volume Properties
  Accessible surface: 660.877  Positive charged surface: 419.65  Negative charged surface: 241.227  Volume: 380
  Hydrophobic surface: 487.791  Hydrophilic surface: 173.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.