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AURORAFEINCHEMIE-ZINC02134467

 MMsINC code: MMs00451275
Type: Neutral
Formula: C24H33NO
SMILES:   O1CCC(CC1(C)C)(Cc1ccccc1)CCNC(C)c1ccccc1
InChI:   InChI=1/C24H33NO/c1-20(22-12-8-5-9-13-22)25-16-14-24(15-17-26-23(2,3)19-24)18-21-10-6-4-7-11-21/h4-13,20,25H,14-19H2,1-3H3/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.534 g/mol  logS: -5.09751  SlogP: 5.64087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125481  Sterimol/B1: 2.07628  Sterimol/B2: 3.43085  Sterimol/B3: 6.30629
  Sterimol/B4: 6.58489  Sterimol/L: 17.012 
 
 Surface and Volume Properties
  Accessible surface: 608.802  Positive charged surface: 405.739  Negative charged surface: 203.063  Volume: 381.75
  Hydrophobic surface: 536.478  Hydrophilic surface: 72.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00451276
AURORAFEINCHEMIE-ZINC02134467