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IBS-ZINC06624594

 MMsINC code: MMs01958717
Type: Neutral
Formula: C25H23N3O3
SMILES:   O(C(C(=O)NCCCC)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1
InChI:   InChI=1/C25H23N3O3/c1-3-4-12-27-24(29)15(2)31-16-9-10-21-20(14-16)18-11-13-26-22-17-7-5-6-8-19(17)25(30)28(21)23(18)22/h5-11,13-15H,3-4,12H2,1-2H3,(H,27,29)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -6.65658  SlogP: 4.542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216923  Sterimol/B1: 2.39013  Sterimol/B2: 4.03297  Sterimol/B3: 5.18596
  Sterimol/B4: 6.77744  Sterimol/L: 23.387 
 
 Surface and Volume Properties
  Accessible surface: 704.23  Positive charged surface: 434.201  Negative charged surface: 253.561  Volume: 395.875
  Hydrophobic surface: 562.859  Hydrophilic surface: 141.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.