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COMGENEX-ZINC00962088

 MMsINC code: MMs01128225
Type: Neutral
Formula: C24H24N4O2
SMILES:   O=C1N(CCC)C(Nc2cc(ccc2)C(=O)NCc2ccncc2)c2c1cccc2
InChI:   InChI=1/C24H24N4O2/c1-2-14-28-22(20-8-3-4-9-21(20)24(28)30)27-19-7-5-6-18(15-19)23(29)26-16-17-10-12-25-13-11-17/h3-13,15,22,27H,2,14,16H2,1H3,(H,26,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -4.20382  SlogP: 4.35  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458533  Sterimol/B1: 2.1593  Sterimol/B2: 3.64643  Sterimol/B3: 3.76521
  Sterimol/B4: 10.4824  Sterimol/L: 19.4409 
 
 Surface and Volume Properties
  Accessible surface: 705.732  Positive charged surface: 452.756  Negative charged surface: 252.975  Volume: 396.375
  Hydrophobic surface: 567.86  Hydrophilic surface: 137.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.