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COMGENEX-ZINC06838403

 MMsINC code: MMs01216431
Type: Neutral
Formula: C26H32N2O3
SMILES:   O1c2c(OC1)cccc2C(CC(=O)NCCCCCC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H32N2O3/c1-3-5-6-7-14-27-24(29)15-21(20-12-9-13-23-26(20)31-17-30-23)22-16-28-25-18(4-2)10-8-11-19(22)25/h8-13,16,21,28H,3-7,14-15,17H2,1-2H3,(H,27,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.553 g/mol  logS: -6.11219  SlogP: 5.67747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776466  Sterimol/B1: 3.01075  Sterimol/B2: 4.66811  Sterimol/B3: 5.4014
  Sterimol/B4: 8.27962  Sterimol/L: 22.2885 
 
 Surface and Volume Properties
  Accessible surface: 766.999  Positive charged surface: 544.141  Negative charged surface: 218.92  Volume: 431
  Hydrophobic surface: 614.425  Hydrophilic surface: 152.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.