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CHEMDIV-ZINC06737056

 MMsINC code: MMs01005145
Type: Neutral
Formula: C22H33N3O2
SMILES:   OC(CN1CCN(CC1)C1CCCCC1)c1cc2CCN(c2cc1)C(=O)C
InChI:   InChI=1/C22H33N3O2/c1-17(26)25-10-9-18-15-19(7-8-21(18)25)22(27)16-23-11-13-24(14-12-23)20-5-3-2-4-6-20/h7-8,15,20,22,27H,2-6,9-14,16H2,1H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.525 g/mol  logS: -2.85899  SlogP: 2.67477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359977  Sterimol/B1: 3.15451  Sterimol/B2: 3.23611  Sterimol/B3: 4.28266
  Sterimol/B4: 4.92558  Sterimol/L: 21.4719 
 
 Surface and Volume Properties
  Accessible surface: 666.761  Positive charged surface: 511.774  Negative charged surface: 154.987  Volume: 383.5
  Hydrophobic surface: 591.716  Hydrophilic surface: 75.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01005146
CHEMDIV-ZINC06737056