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IBS-ZINC01825184

 MMsINC code: MMs01777567
Type: Neutral
Formula: C25H23N3O2
SMILES:   O1C(=N\C(=C\c2cc3c(nc2N2CCCCC2)c(ccc3)C)\C1=O)c1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-17-9-8-12-19-15-20(23(27-22(17)19)28-13-6-3-7-14-28)16-21-25(29)30-24(26-21)18-10-4-2-5-11-18/h2,4-5,8-12,15-16H,3,6-7,13-14H2,1H3/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -6.79884  SlogP: 4.87802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519992  Sterimol/B1: 3.40304  Sterimol/B2: 4.06325  Sterimol/B3: 5.44101
  Sterimol/B4: 8.4526  Sterimol/L: 18.5446 
 
 Surface and Volume Properties
  Accessible surface: 678.438  Positive charged surface: 432.111  Negative charged surface: 242.014  Volume: 389.875
  Hydrophobic surface: 596.694  Hydrophilic surface: 81.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.