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CHEMDIV-ZINC06795578

 MMsINC code: MMs01025148
Type: Neutral
Formula: C25H28N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)NC(CCc2ccccc2)C)C(=C1)C
InChI:   InChI=1/C25H28N4O2/c1-4-21(25(31)26-17(2)14-15-19-10-6-5-7-11-19)29-22-13-9-8-12-20(22)24-27-23(30)16-18(3)28(24)29/h5-13,16-17,21H,4,14-15H2,1-3H3,(H,26,31)/t17-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.525 g/mol  logS: -5.6458  SlogP: 3.83027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114324  Sterimol/B1: 2.52578  Sterimol/B2: 5.26229  Sterimol/B3: 6.57906
  Sterimol/B4: 6.72559  Sterimol/L: 17.8047 
 
 Surface and Volume Properties
  Accessible surface: 696.349  Positive charged surface: 403.057  Negative charged surface: 293.292  Volume: 415.75
  Hydrophobic surface: 562.653  Hydrophilic surface: 133.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.