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CHEMBRIDGE-ZINC02935977

 MMsINC code: MMs00742551
Type: Neutral
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)=184.867 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: 0.0598129  Sterimol/B1: 3.83974  Sterimol/B2: 4.2814  Sterimol/B3: 5.18892
  Sterimol/B4: 7.37722  Sterimol/L: 18.8674 
 
 Surface and Volume Properties
  Accessible surface: 695.216  Positive charged surface: 465.056  Negative charged surface: 230.16  Volume: 411.625
  Hydrophobic surface: 572.941  Hydrophilic surface: 122.275
 
 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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Ions/Tautomers related molecules


MMs00742552
CHEMBRIDGE-ZINC02935977