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CHEMDIV-ZINC04435772

 MMsINC code: MMs00935432
Type: Neutral
Formula: C23H26N2O3
SMILES:   O=C1N2C(c3c(CC2)cccc3)C(c2c1cccc2)C(=O)NCCCOCC
InChI:   InChI=1/C23H26N2O3/c1-2-28-15-7-13-24-22(26)20-18-10-5-6-11-19(18)23(27)25-14-12-16-8-3-4-9-17(16)21(20)25/h3-6,8-11,20-21H,2,7,12-15H2,1H3,(H,24,26)/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.472 g/mol  logS: -4.27941  SlogP: 3.16167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468367  Sterimol/B1: 3.29964  Sterimol/B2: 3.33721  Sterimol/B3: 6.41103
  Sterimol/B4: 6.44643  Sterimol/L: 17.7414 
 
 Surface and Volume Properties
  Accessible surface: 635.551  Positive charged surface: 439.705  Negative charged surface: 195.847  Volume: 372
  Hydrophobic surface: 551.288  Hydrophilic surface: 84.263
 
 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.