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PUBCHEM-ZINC02934841

 MMsINC code: MMs02962387
Type: Neutral
Formula: C29H25N5O3
SMILES:   O(C(C(=O)N\N=C\c1cn(nc1-c1ccc(OC)cc1)-c1ccccc1)C)c1c2ncccc2c
cc1
InChI:   InChI=1/C29H25N5O3/c1-20(37-26-12-6-8-21-9-7-17-30-28(21)26)29(35)32-31-18-23-19-34(24-10-4-3-5-11-24)33-27(23)22-13-15-25(36-2)16-14-22/h3-20H,1-2H3,(H,32,35)/b31-18+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.551 g/mol  logS: -7.13019  SlogP: 5.0137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206756  Sterimol/B1: 2.31267  Sterimol/B2: 3.04117  Sterimol/B3: 4.98206
  Sterimol/B4: 10.1593  Sterimol/L: 23.0413 
 
 Surface and Volume Properties
  Accessible surface: 832.762  Positive charged surface: 517.086  Negative charged surface: 309.71  Volume: 470.125
  Hydrophobic surface: 699.225  Hydrophilic surface: 133.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.