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PUBCHEM-ZINC06186977

 MMsINC code: MMs03588099
Type: Neutral
Formula: C22H30N4O4
SMILES:   OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)Nc1[nH]c2c(n1)cccc2)CO)C
InChI:   InChI=1/C22H30N4O4/c1-21(2)13-8-9-22(21,3)18(29)12(13)10-17(28)23-16(11-27)19(30)26-20-24-14-6-4-5-7-15(14)25-20/h4-7,12-13,16,18,27,29H,8-11H2,1-3H3,(H,23,28)(H2,24,25,26,30)/t12-,13+,16+,18-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -4.93546  SlogP: 1.8018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419983  Sterimol/B1: 2.86934  Sterimol/B2: 3.77324  Sterimol/B3: 4.14445
  Sterimol/B4: 6.12045  Sterimol/L: 21.0251 
 
 Surface and Volume Properties
  Accessible surface: 682.269  Positive charged surface: 466.947  Negative charged surface: 215.322  Volume: 392.25
  Hydrophobic surface: 435.326  Hydrophilic surface: 246.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.