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CHEMDIV-ZINC04733816

 MMsINC code: MMs00946028
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)N1CCCCC1)c1cccnc1
InChI:   InChI=1/C23H27N3O4/c1-25-21(15-8-7-9-24-14-15)20(23(28)26-10-5-4-6-11-26)16-12-18(29-2)19(30-3)13-17(16)22(25)27/h7-9,12-14,20-21H,4-6,10-11H2,1-3H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -2.9147  SlogP: 3.1173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243553  Sterimol/B1: 2.2409  Sterimol/B2: 2.34013  Sterimol/B3: 7.91466
  Sterimol/B4: 10.3453  Sterimol/L: 16.2441 
 
 Surface and Volume Properties
  Accessible surface: 633.081  Positive charged surface: 511.227  Negative charged surface: 121.854  Volume: 390.5
  Hydrophobic surface: 563.948  Hydrophilic surface: 69.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.