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IBS-ZINC05268351

 MMsINC code: MMs01935936
Type: Neutral
Formula: C20H29NO
SMILES:   o1cccc1C(CCC(C)C)CCNC(C)c1ccccc1
InChI:   InChI=1/C20H29NO/c1-16(2)11-12-19(20-10-7-15-22-20)13-14-21-17(3)18-8-5-4-6-9-18/h4-10,15-17,19,21H,11-14H2,1-3H3/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.458 g/mol  logS: -5.49795  SlogP: 5.6358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682918  Sterimol/B1: 2.56583  Sterimol/B2: 2.82055  Sterimol/B3: 4.5731
  Sterimol/B4: 7.23749  Sterimol/L: 17.9645 
 
 Surface and Volume Properties
  Accessible surface: 618.02  Positive charged surface: 410.429  Negative charged surface: 207.592  Volume: 337
  Hydrophobic surface: 543.095  Hydrophilic surface: 74.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01935937
IBS-ZINC05268351