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CHEMDIV-ZINC02469327

 MMsINC code: MMs00879024
Type: Neutral
Formula: C25H22N4O2
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCc1ncccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C25H22N4O2/c1-29-23(20-15-27-21-12-5-4-9-17(20)21)22(18-10-2-3-11-19(18)25(29)31)24(30)28-14-16-8-6-7-13-26-16/h2-13,15,22-23,27H,14H2,1H3,(H,28,30)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.94 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -4.3765  SlogP: 4.1517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.199976  Sterimol/B1: 2.1618  Sterimol/B2: 3.99276  Sterimol/B3: 7.78212
  Sterimol/B4: 8.38583  Sterimol/L: 16.7952 
 
 Surface and Volume Properties
  Accessible surface: 676.454  Positive charged surface: 429.07  Negative charged surface: 244.569  Volume: 394.5
  Hydrophobic surface: 570.294  Hydrophilic surface: 106.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.