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PUBCHEM-ZINC06201100

 MMsINC code: MMs03608602
Type: Neutral
Formula: C22H30N4O4
SMILES:   OC(=O)C(NC(=O)C1CCN(CC1)C(=O)C(N)Cc1c2c([nH]c1)cccc2)C(C)C
InChI:   InChI=1/C22H30N4O4/c1-13(2)19(22(29)30)25-20(27)14-7-9-26(10-8-14)21(28)17(23)11-15-12-24-18-6-4-3-5-16(15)18/h3-6,12-14,17,19,24H,7-11,23H2,1-2H3,(H,25,27)(H,29,30)/t17-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -2.67577  SlogP: 1.50167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442498  Sterimol/B1: 2.5684  Sterimol/B2: 4.45209  Sterimol/B3: 4.74491
  Sterimol/B4: 7.85965  Sterimol/L: 18.112 
 
 Surface and Volume Properties
  Accessible surface: 691.763  Positive charged surface: 457.396  Negative charged surface: 229.783  Volume: 397.875
  Hydrophobic surface: 437.196  Hydrophilic surface: 254.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.