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CHEMDIV-ZINC05044097

 MMsINC code: MMs00982913
Type: Neutral
Formula: C25H35N3O3
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NC2CCCCC2C)c1C)-c1ccc(OC)cc1
InChI:   InChI=1/C25H35N3O3/c1-17-7-4-5-9-22(17)26-24(29)20-8-6-14-28(15-20)16-23-18(2)31-25(27-23)19-10-12-21(30-3)13-11-19/h10-13,17,20,22H,4-9,14-16H2,1-3H3,(H,26,29)/t17-,20+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.573 g/mol  logS: -5.42755  SlogP: 4.83192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416599  Sterimol/B1: 2.23311  Sterimol/B2: 3.48524  Sterimol/B3: 4.14403
  Sterimol/B4: 8.91531  Sterimol/L: 21.5459 
 
 Surface and Volume Properties
  Accessible surface: 759.716  Positive charged surface: 561.75  Negative charged surface: 197.966  Volume: 434
  Hydrophobic surface: 679.859  Hydrophilic surface: 79.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00982914
CHEMDIV-ZINC05044097