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CHEMBLOCK-ZINC02185913

 MMsINC code: MMs00529868
Type: Neutral
Formula: C25H32N2O
SMILES:   O=C(N1c2c(cccc2)C(Nc2ccccc2)CC1C)CCC1CCCCC1
InChI:   InChI=1/C25H32N2O/c1-19-18-23(26-21-12-6-3-7-13-21)22-14-8-9-15-24(22)27(19)25(28)17-16-20-10-4-2-5-11-20/h3,6-9,12-15,19-20,23,26H,2,4-5,10-11,16-18H2,1H3/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.544 g/mol  logS: -6.92157  SlogP: 6.421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482626  Sterimol/B1: 2.04781  Sterimol/B2: 3.29029  Sterimol/B3: 5.7995
  Sterimol/B4: 6.92942  Sterimol/L: 20.0819 
 
 Surface and Volume Properties
  Accessible surface: 668.812  Positive charged surface: 455.552  Negative charged surface: 213.261  Volume: 394.875
  Hydrophobic surface: 614.019  Hydrophilic surface: 54.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.