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PUBCHEM-ZINC02714069

 MMsINC code: MMs02911757
Type: Neutral
Formula: C24H24N4
SMILES:   n1cnc2n(cc(c2c1N1CC(CCC1)C)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H24N4/c1-18-9-8-14-27(15-18)23-22-21(19-10-4-2-5-11-19)16-28(24(22)26-17-25-23)20-12-6-3-7-13-20/h2-7,10-13,16-18H,8-9,14-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.484 g/mol  logS: -7.15354  SlogP: 5.3238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104674  Sterimol/B1: 2.45033  Sterimol/B2: 4.29736  Sterimol/B3: 6.02769
  Sterimol/B4: 7.74852  Sterimol/L: 16.7861 
 
 Surface and Volume Properties
  Accessible surface: 624.115  Positive charged surface: 411.852  Negative charged surface: 208.911  Volume: 377.75
  Hydrophobic surface: 541.657  Hydrophilic surface: 82.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.