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IBS-ZINC05137400

 MMsINC code: MMs01923954
Type: Neutral
Formula: C21H33N3O2
SMILES:   OC12C(CCCC1)C(N(CC2)CC(=O)N)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C21H33N3O2/c1-3-23(4-2)17-10-8-16(9-11-17)20-18-7-5-6-12-21(18,26)13-14-24(20)15-19(22)25/h8-11,18,20,26H,3-7,12-15H2,1-2H3,(H2,22,25)/t18-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.514 g/mol  logS: -3.61049  SlogP: 2.7817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139666  Sterimol/B1: 2.42756  Sterimol/B2: 4.32397  Sterimol/B3: 6.47675
  Sterimol/B4: 8.56971  Sterimol/L: 14.5924 
 
 Surface and Volume Properties
  Accessible surface: 623.679  Positive charged surface: 477.704  Negative charged surface: 145.975  Volume: 372.5
  Hydrophobic surface: 437.823  Hydrophilic surface: 185.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01923955
IBS-ZINC05137400