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ASINEX-ZINC00931081

 MMsINC code: MMs00224694
Type: Neutral
Formula: C27H29N3O5
SMILES:   O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1occc1)Cc1cccnc1)cccc2
InChI:   InChI=1/C27H29N3O5/c31-26(29-20-9-2-1-3-10-20)25(23-13-7-15-33-23)30(17-19-8-6-14-28-16-19)27(32)24-18-34-21-11-4-5-12-22(21)35-24/h4-8,11-16,20,24-25H,1-3,9-10,17-18H2,(H,29,31)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.545 g/mol  logS: -5.374  SlogP: 4.3953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102847  Sterimol/B1: 3.52476  Sterimol/B2: 4.8495  Sterimol/B3: 4.90616
  Sterimol/B4: 8.0243  Sterimol/L: 19.4259 
 
 Surface and Volume Properties
  Accessible surface: 731.269  Positive charged surface: 478.381  Negative charged surface: 252.888  Volume: 448.5
  Hydrophobic surface: 656.379  Hydrophilic surface: 74.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.