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PUBCHEM-ZINC06201103

 MMsINC code: MMs03608605
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0889 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: 0.0446265  Sterimol/B1: 2.55627  Sterimol/B2: 2.59766  Sterimol/B3: 4.81462
  Sterimol/B4: 8.21218  Sterimol/L: 19.8012 
 
 Surface and Volume Properties
  Accessible surface: 687.052  Positive charged surface: 449.068  Negative charged surface: 235.196  Volume: 398.25
  Hydrophobic surface: 438.546  Hydrophilic surface: 248.506
 
 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.