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IBS-ZINC04981704

 MMsINC code: MMs01910307
Type: Neutral
Formula: C22H27N5O
SMILES:   O=C(N\N=C\c1c2c([nH]c1)cccc2)c1n[nH]c2c1CC(CC2)C(CC)(C)C
InChI:   InChI=1/C22H27N5O/c1-4-22(2,3)15-9-10-19-17(11-15)20(26-25-19)21(28)27-24-13-14-12-23-18-8-6-5-7-16(14)18/h5-8,12-13,15,23H,4,9-11H2,1-3H3,(H,25,26)(H,27,28)/b24-13+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.492 g/mol  logS: -6.08192  SlogP: 4.19594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222915  Sterimol/B1: 3.13166  Sterimol/B2: 3.24523  Sterimol/B3: 3.65967
  Sterimol/B4: 8.58624  Sterimol/L: 18.9377 
 
 Surface and Volume Properties
  Accessible surface: 662.584  Positive charged surface: 435.084  Negative charged surface: 221.471  Volume: 376.625
  Hydrophobic surface: 422.883  Hydrophilic surface: 239.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.