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CHEMDIV-ZINC04778581

 MMsINC code: MMs00953220
Type: Neutral
Formula: C26H41N3O2
SMILES:   O=C(NC(C(CC)C)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCC(CC1)C
InChI:   InChI=1/C26H41N3O2/c1-4-20(3)24(28-25(30)22-12-10-19(2)11-13-22)26(31)27-23-14-16-29(17-15-23)18-21-8-6-5-7-9-21/h5-9,19-20,22-24H,4,10-18H2,1-3H3,(H,27,31)(H,28,30)/t19-,20-,22+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.633 g/mol  logS: -5.76956  SlogP: 4.3908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629801  Sterimol/B1: 2.0798  Sterimol/B2: 2.94088  Sterimol/B3: 6.17203
  Sterimol/B4: 6.84289  Sterimol/L: 20.2333 
 
 Surface and Volume Properties
  Accessible surface: 742.509  Positive charged surface: 539.564  Negative charged surface: 202.945  Volume: 455.875
  Hydrophobic surface: 630.779  Hydrophilic surface: 111.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules


MMs00953221
CHEMDIV-ZINC04778581