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PUBCHEM-ZINC06200968

 MMsINC code: MMs03608468
Type: Neutral
Formula: C23H24N4O2
SMILES:   o1cc(nc1C(N)Cc1c2c([nH]c1)cccc2)C(=O)NCC(C)c1ccccc1
InChI:   InChI=1/C23H24N4O2/c1-15(16-7-3-2-4-8-16)12-26-22(28)21-14-29-23(27-21)19(24)11-17-13-25-20-10-6-5-9-18(17)20/h2-10,13-15,19,25H,11-12,24H2,1H3,(H,26,28)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.14561  SlogP: 4.02737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264424  Sterimol/B1: 2.0749  Sterimol/B2: 4.16891  Sterimol/B3: 4.83883
  Sterimol/B4: 6.2401  Sterimol/L: 22.5245 
 
 Surface and Volume Properties
  Accessible surface: 702.084  Positive charged surface: 413.623  Negative charged surface: 285.963  Volume: 385.75
  Hydrophobic surface: 530.875  Hydrophilic surface: 171.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.