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CHEMDIV-ZINC06795444

 MMsINC code: MMs01025093
Type: Neutral
Formula: C24H26N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)Nc2ccc(cc2)C(C)C)C(=C1)C
InChI:   InChI=1/C24H26N4O2/c1-5-20(24(30)25-18-12-10-17(11-13-18)15(2)3)28-21-9-7-6-8-19(21)23-26-22(29)14-16(4)27(23)28/h6-15,20H,5H2,1-4H3,(H,25,30)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.498 g/mol  logS: -6.61567  SlogP: 4.4549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106123  Sterimol/B1: 2.57113  Sterimol/B2: 3.46791  Sterimol/B3: 6.82061
  Sterimol/B4: 8.25636  Sterimol/L: 18.4044 
 
 Surface and Volume Properties
  Accessible surface: 678.888  Positive charged surface: 402.328  Negative charged surface: 276.56  Volume: 396.875
  Hydrophobic surface: 518.988  Hydrophilic surface: 159.9
 
 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.