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PUBCHEM-ZINC06224449

 MMsINC code: MMs03619473
Type: Neutral
Formula: C20H29N3O2
SMILES:   O1CC(N(Cc2oc(nn2)-c2ccccc2)C1(CCC(C)C)C)CC
InChI:   InChI=1/C20H29N3O2/c1-5-17-14-24-20(4,12-11-15(2)3)23(17)13-18-21-22-19(25-18)16-9-7-6-8-10-16/h6-10,15,17H,5,11-14H2,1-4H3/t17-,20-/m1/s1

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Potential Energy
Epot(MMFF94)=91.1718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.471 g/mol  logS: -6.33345  SlogP: 4.7662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769154  Sterimol/B1: 2.1573  Sterimol/B2: 3.84834  Sterimol/B3: 4.25824
  Sterimol/B4: 6.8466  Sterimol/L: 19.2514 
 
 Surface and Volume Properties
  Accessible surface: 627.166  Positive charged surface: 407.954  Negative charged surface: 219.212  Volume: 357.25
  Hydrophobic surface: 483.385  Hydrophilic surface: 143.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.