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COMGENEX-ZINC06713590

 MMsINC code: MMs01192447
Type: Neutral
Formula: C24H23N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)NCc1ccncc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H23N3O2/c1-29-23-9-5-3-7-19(23)20(21-16-26-22-8-4-2-6-18(21)22)14-24(28)27-15-17-10-12-25-13-11-17/h2-13,16,20,26H,14-15H2,1H3,(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.467 g/mol  logS: -3.9669  SlogP: 4.6763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180826  Sterimol/B1: 2.51629  Sterimol/B2: 3.19477  Sterimol/B3: 7.44835
  Sterimol/B4: 8.13685  Sterimol/L: 17.2885 
 
 Surface and Volume Properties
  Accessible surface: 687.084  Positive charged surface: 469.344  Negative charged surface: 212.807  Volume: 382.375
  Hydrophobic surface: 594.073  Hydrophilic surface: 93.011
 
 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.