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CHEMDIV-ZINC06916572

 MMsINC code: MMs01061519
Type: Neutral
Formula: C25H26N4O2
SMILES:   O=C1N(c2n(nc(c2C(=C1)c1ccccc1)C)C)C(C(=O)Nc1cc(C)c(cc1)C)C
InChI:   InChI=1/C25H26N4O2/c1-15-11-12-20(13-16(15)2)26-24(31)18(4)29-22(30)14-21(19-9-7-6-8-10-19)23-17(3)27-28(5)25(23)29/h6-14,18H,1-5H3,(H,26,31)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.509 g/mol  logS: -6.11287  SlogP: 4.32735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867941  Sterimol/B1: 2.4478  Sterimol/B2: 3.01401  Sterimol/B3: 5.36956
  Sterimol/B4: 8.19789  Sterimol/L: 18.9412 
 
 Surface and Volume Properties
  Accessible surface: 698.581  Positive charged surface: 431.404  Negative charged surface: 267.177  Volume: 409.25
  Hydrophobic surface: 617.705  Hydrophilic surface: 80.876
 
 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.