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PUBCHEM-ZINC06896899

 MMsINC code: MMs03894444
Type: Neutral
Formula: C21H21N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1c2c(ncc1)cccc2)c1ncccc1
InChI:   InChI=1/C21H21N3O2/c25-21(26)19-10-4-6-14-24(19)20(18-9-3-5-12-22-18)16-11-13-23-17-8-2-1-7-15(16)17/h1-3,5,7-9,11-13,19-20H,4,6,10,14H2,(H,25,26)/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.25754  SlogP: 3.7538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.34356  Sterimol/B1: 3.78636  Sterimol/B2: 4.0819  Sterimol/B3: 6.00603
  Sterimol/B4: 6.71707  Sterimol/L: 12.986 
 
 Surface and Volume Properties
  Accessible surface: 561.578  Positive charged surface: 376.76  Negative charged surface: 181.951  Volume: 335.5
  Hydrophobic surface: 470.438  Hydrophilic surface: 91.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.