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COMGENEX-ZINC06709476

 MMsINC code: MMs01190548
Type: Tautomer
Formula: C23H24N4O2
SMILES:   O=C(N1CCn2c(ccc2)C1c1ccccc1C)\C=C(\O)/NCc1ccncc1
InChI:   InChI=1/C23H24N4O2/c1-17-5-2-3-6-19(17)23-20-7-4-12-26(20)13-14-27(23)22(29)15-21(28)25-16-18-8-10-24-11-9-18/h2-12,15,23,25,28H,13-14,16H2,1H3/b21-15+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -2.81839  SlogP: 3.94062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187304  Sterimol/B1: 2.07654  Sterimol/B2: 3.12966  Sterimol/B3: 7.19868
  Sterimol/B4: 7.964  Sterimol/L: 14.8122 
 
 Surface and Volume Properties
  Accessible surface: 623.007  Positive charged surface: 434.286  Negative charged surface: 188.721  Volume: 380
  Hydrophobic surface: 535.283  Hydrophilic surface: 87.724
 
 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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Parent related molecule:


MMs01190546
COMGENEX-ZINC06709476