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PUBCHEM-ZINC06816815

 MMsINC code: MMs03867239
Type: Neutral
Formula: C21H21N3O2
SMILES:   OC(=O)C1N(CCCC1)C(c1cccnc1)c1nc2c(cc1)cccc2
InChI:   InChI=1/C21H21N3O2/c25-21(26)19-9-3-4-13-24(19)20(16-7-5-12-22-14-16)18-11-10-15-6-1-2-8-17(15)23-18/h1-2,5-8,10-12,14,19-20H,3-4,9,13H2,(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)=124.278 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: 0.389947  Sterimol/B1: 3.34766  Sterimol/B2: 4.40761  Sterimol/B3: 5.31494
  Sterimol/B4: 8.36747  Sterimol/L: 13.103 
 
 Surface and Volume Properties
  Accessible surface: 578.09  Positive charged surface: 369.41  Negative charged surface: 203.226  Volume: 335
  Hydrophobic surface: 480.771  Hydrophilic surface: 97.319
 
 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.