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CHEMDIV-ZINC02912594

 MMsINC code: MMs00889630
Type: Neutral
Formula: C21H27N3O2
SMILES:   o1c2c(nc1N1CC(CCC1)C(=O)NCCC=1CCCCC=1)cccc2
InChI:   InChI=1/C21H27N3O2/c25-20(22-13-12-16-7-2-1-3-8-16)17-9-6-14-24(15-17)21-23-18-10-4-5-11-19(18)26-21/h4-5,7,10-11,17H,1-3,6,8-9,12-15H2,(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.466 g/mol  logS: -4.99282  SlogP: 4.0509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315928  Sterimol/B1: 3.25488  Sterimol/B2: 3.27419  Sterimol/B3: 3.75852
  Sterimol/B4: 9.11251  Sterimol/L: 19.0928 
 
 Surface and Volume Properties
  Accessible surface: 664.747  Positive charged surface: 478.421  Negative charged surface: 186.326  Volume: 356
  Hydrophobic surface: 564.731  Hydrophilic surface: 100.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.