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IBS-ZINC02251570

 MMsINC code: MMs01815468
Type: Neutral
Formula: C21H21N3O2
SMILES:   O=C1N(C(=O)C2N3N(CCC3)C(C12)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H21N3O2/c1-14-8-10-15(11-9-14)18-17-19(23-13-5-12-22(18)23)21(26)24(20(17)25)16-6-3-2-4-7-16/h2-4,6-11,17-19H,5,12-13H2,1H3/t17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -3.9487  SlogP: 2.62612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871801  Sterimol/B1: 2.49272  Sterimol/B2: 3.39052  Sterimol/B3: 4.18152
  Sterimol/B4: 8.48603  Sterimol/L: 16.4288 
 
 Surface and Volume Properties
  Accessible surface: 580.809  Positive charged surface: 353.511  Negative charged surface: 227.298  Volume: 335.25
  Hydrophobic surface: 508.836  Hydrophilic surface: 71.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.