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PUBCHEM-ZINC06620594

 MMsINC code: MMs03823174
Type: Neutral
Formula: C22H30N4O4
SMILES:   OC1C2(CCC(C2(C)C)C1CC(=O)NC(C(=O)Nc1cc2[nH]ncc2cc1)CO)C
InChI:   InChI=1/C22H30N4O4/c1-21(2)15-6-7-22(21,3)19(29)14(15)9-18(28)25-17(11-27)20(30)24-13-5-4-12-10-23-26-16(12)8-13/h4-5,8,10,14-15,17,19,27,29H,6-7,9,11H2,1-3H3,(H,23,26)(H,24,30)(H,25,28)/t14-,15+,17+,19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.506 g/mol  logS: -4.19674  SlogP: 1.8018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449135  Sterimol/B1: 2.25477  Sterimol/B2: 4.52146  Sterimol/B3: 4.74379
  Sterimol/B4: 5.93835  Sterimol/L: 20.285 
 
 Surface and Volume Properties
  Accessible surface: 677.463  Positive charged surface: 475.656  Negative charged surface: 196.804  Volume: 394.875
  Hydrophobic surface: 425.293  Hydrophilic surface: 252.17
 
 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.