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CHEMBRIDGE-ZINC02935977

 MMsINC code: MMs00742552
Type: Tautomer
Formula: C24H25N5O2
SMILES:   O=C(N\C(=C/c1ccc(N(C)C)cc1)\C(=O)N\N=C/c1n(ccc1)C)c1ccccc1
InChI:   InChI=1/C24H25N5O2/c1-28(2)20-13-11-18(12-14-20)16-22(26-23(30)19-8-5-4-6-9-19)24(31)27-25-17-21-10-7-15-29(21)3/h4-17H,1-3H3,(H,26,30)(H,27,31)/b22-16+,25-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.497 g/mol  logS: -4.46755  SlogP: 3.3715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685811  Sterimol/B1: 2.23562  Sterimol/B2: 3.76462  Sterimol/B3: 4.03914
  Sterimol/B4: 9.9951  Sterimol/L: 17.8587 
 
 Surface and Volume Properties
  Accessible surface: 692.26  Positive charged surface: 480.453  Negative charged surface: 211.807  Volume: 412
  Hydrophobic surface: 581.31  Hydrophilic surface: 110.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Parent related molecule:


MMs00742551
CHEMBRIDGE-ZINC02935977