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CHEMDIV-ZINC04733578

 MMsINC code: MMs00945882
Type: Neutral
Formula: C24H32N4O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)NCCN(CC)CC)c1cccnc1
InChI:   InChI=1/C24H32N4O4/c1-6-28(7-2)12-11-26-23(29)21-17-13-19(31-4)20(32-5)14-18(17)24(30)27(3)22(21)16-9-8-10-25-15-16/h8-10,13-15,21-22H,6-7,11-12H2,1-5H3,(H,26,29)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.544 g/mol  logS: -2.81885  SlogP: 2.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124697  Sterimol/B1: 3.03166  Sterimol/B2: 4.33464  Sterimol/B3: 7.02593
  Sterimol/B4: 8.45327  Sterimol/L: 17.6849 
 
 Surface and Volume Properties
  Accessible surface: 733.323  Positive charged surface: 588.44  Negative charged surface: 144.883  Volume: 434.875
  Hydrophobic surface: 606.949  Hydrophilic surface: 126.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs00945883
CHEMDIV-ZINC04733578