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CHEMDIV-ZINC04792826

 MMsINC code: MMs00956610
Type: Neutral
Formula: C24H27N3O3
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCCCOC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C24H27N3O3/c1-26-15-19(16-9-6-7-12-20(16)26)22-21(23(28)25-13-8-14-30-3)17-10-4-5-11-18(17)24(29)27(22)2/h4-7,9-12,15,21-22H,8,13-14H2,1-3H3,(H,25,28)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -3.95224  SlogP: 3.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193423  Sterimol/B1: 3.13409  Sterimol/B2: 3.66961  Sterimol/B3: 6.89813
  Sterimol/B4: 8.04528  Sterimol/L: 16.7687 
 
 Surface and Volume Properties
  Accessible surface: 663.513  Positive charged surface: 491.099  Negative charged surface: 170.217  Volume: 399.5
  Hydrophobic surface: 599.514  Hydrophilic surface: 63.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.