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CHEMDIV-ZINC05148857

 MMsINC code: MMs00992402
Type: Neutral
Formula: C25H26N4O
SMILES:   O=C(NC(Cc1ccccc1)CC)c1c(nn(c1-n1cccc1)-c1ccccc1)C
InChI:   InChI=1/C25H26N4O/c1-3-21(18-20-12-6-4-7-13-20)26-24(30)23-19(2)27-29(22-14-8-5-9-15-22)25(23)28-16-10-11-17-28/h4-17,21H,3,18H2,1-2H3,(H,26,30)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.51 g/mol  logS: -4.82901  SlogP: 4.72249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785529  Sterimol/B1: 2.52829  Sterimol/B2: 2.61826  Sterimol/B3: 4.74099
  Sterimol/B4: 8.54834  Sterimol/L: 17.2341 
 
 Surface and Volume Properties
  Accessible surface: 649.005  Positive charged surface: 374.827  Negative charged surface: 274.177  Volume: 406.625
  Hydrophobic surface: 580.974  Hydrophilic surface: 68.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.