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COMGENEX-ZINC06740247

 MMsINC code: MMs01199087
Type: Neutral
Formula: C26H32N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCCCCCC)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C26H32N2O3/c1-3-5-6-7-13-27-25(29)15-21(19-11-12-23-24(14-19)31-17-30-23)22-16-28-26-18(4-2)9-8-10-20(22)26/h8-12,14,16,21,28H,3-7,13,15,17H2,1-2H3,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7502 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: 0.0657168  Sterimol/B1: 3.8107  Sterimol/B2: 4.03399  Sterimol/B3: 5.43477
  Sterimol/B4: 10.4654  Sterimol/L: 21.5489 
 
 Surface and Volume Properties
  Accessible surface: 775.511  Positive charged surface: 549.909  Negative charged surface: 221.597  Volume: 428.625
  Hydrophobic surface: 605.792  Hydrophilic surface: 169.719
 
 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.