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CHEMDIV-ZINC03670195

 MMsINC code: MMs00916441
Type: Neutral
Formula: C22H27N3O4
SMILES:   OC1(N(c2ccc(cc2)CC)C(=O)Nc2c1cccc2)C(=O)NCCCOCC
InChI:   InChI=1/C22H27N3O4/c1-3-16-10-12-17(13-11-16)25-21(27)24-19-9-6-5-8-18(19)22(25,28)20(26)23-14-7-15-29-4-2/h5-6,8-13,28H,3-4,7,14-15H2,1-2H3,(H,23,26)(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.95521  SlogP: 3.30047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132401  Sterimol/B1: 2.54252  Sterimol/B2: 3.04  Sterimol/B3: 5.62862
  Sterimol/B4: 13.4045  Sterimol/L: 16.2604 
 
 Surface and Volume Properties
  Accessible surface: 693.474  Positive charged surface: 461.281  Negative charged surface: 232.193  Volume: 389.125
  Hydrophobic surface: 531.155  Hydrophilic surface: 162.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.