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OTAVA-ZINC04745013

 MMsINC code: MMs02585338
Type: Neutral
Formula: C22H23N3O3
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C(=CC=C2)C
InChI:   InChI=1/C22H23N3O3/c1-14-6-4-11-20-24-19(13-25(14)20)15-7-5-8-16(12-15)23-21(26)17-9-2-3-10-18(17)22(27)28/h4-8,11-13,17-18H,2-3,9-10H2,1H3,(H,23,26)(H,27,28)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.61077  SlogP: 4.2672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439707  Sterimol/B1: 3.35763  Sterimol/B2: 4.13719  Sterimol/B3: 4.42696
  Sterimol/B4: 5.98036  Sterimol/L: 18.3409 
 
 Surface and Volume Properties
  Accessible surface: 644.339  Positive charged surface: 398.16  Negative charged surface: 246.179  Volume: 360.625
  Hydrophobic surface: 519.828  Hydrophilic surface: 124.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02585339
OTAVA-ZINC04745013