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CHEMDIV-ZINC01447583

 MMsINC code: MMs00865888
Type: Neutral
Formula: C23H24N4O
SMILES:   O(CC(Nc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C)C)C
InChI:   InChI=1/C23H24N4O/c1-16-9-11-19(12-10-16)27-13-20(18-7-5-4-6-8-18)21-22(24-15-25-23(21)27)26-17(2)14-28-3/h4-13,15,17H,14H2,1-3H3,(H,24,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -7.01044  SlogP: 4.84272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480344  Sterimol/B1: 3.25629  Sterimol/B2: 3.30938  Sterimol/B3: 5.66993
  Sterimol/B4: 6.18717  Sterimol/L: 18.4203 
 
 Surface and Volume Properties
  Accessible surface: 651.412  Positive charged surface: 449.357  Negative charged surface: 196.88  Volume: 380.125
  Hydrophobic surface: 571.865  Hydrophilic surface: 79.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.