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NCID-ZINC04777654

 MMsINC code: MMs02404867
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C)c1ccc(cc1)C(NC(C(O)CCC)CC)Cc1ccccc1
InChI:   InChI=1/C22H31NO2/c1-4-9-22(24)20(5-2)23-21(16-17-10-7-6-8-11-17)18-12-14-19(25-3)15-13-18/h6-8,10-15,20-24H,4-5,9,16H2,1-3H3/t20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.37577  SlogP: 4.60367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130652  Sterimol/B1: 2.4309  Sterimol/B2: 3.6451  Sterimol/B3: 4.60863
  Sterimol/B4: 7.66555  Sterimol/L: 17.6341 
 
 Surface and Volume Properties
  Accessible surface: 615.098  Positive charged surface: 425.256  Negative charged surface: 189.842  Volume: 369.625
  Hydrophobic surface: 529.838  Hydrophilic surface: 85.26
 
 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


MMs02404868
NCID-ZINC04777654