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CHEMDIV-ZINC05054060

 MMsINC code: MMs00983926
Type: Neutral
Formula: C25H34N2O3
SMILES:   O(C(=O)c1c(C)c(n(CC(=O)NC2CCCC(C)C2C)c1C)-c1ccccc1)CC
InChI:   InChI=1/C25H34N2O3/c1-6-30-25(29)23-18(4)24(20-12-8-7-9-13-20)27(19(23)5)15-22(28)26-21-14-10-11-16(2)17(21)3/h7-9,12-13,16-17,21H,6,10-11,14-15H2,1-5H3,(H,26,28)/t16-,17-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.558 g/mol  logS: -5.66079  SlogP: 5.15594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103466  Sterimol/B1: 2.16871  Sterimol/B2: 2.40066  Sterimol/B3: 6.37995
  Sterimol/B4: 11.1182  Sterimol/L: 16.4622 
 
 Surface and Volume Properties
  Accessible surface: 712.421  Positive charged surface: 466.705  Negative charged surface: 245.715  Volume: 427.125
  Hydrophobic surface: 595.709  Hydrophilic surface: 116.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.