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NCID-ZINC04404503

 MMsINC code: MMs02385220
Type: Neutral
Formula: C22H31NO2
SMILES:   O(C(=O)C(C1CCCC=C1)c1ccccc1)CCN1C(CCC1C)C
InChI:   InChI=1/C22H31NO2/c1-17-13-14-18(2)23(17)15-16-25-22(24)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-7,9-11,17-18,20-21H,4,8,12-16H2,1-2H3/t17-,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.495 g/mol  logS: -4.44428  SlogP: 4.5425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144839  Sterimol/B1: 3.77516  Sterimol/B2: 4.16805  Sterimol/B3: 4.90106
  Sterimol/B4: 8.09914  Sterimol/L: 15.9424 
 
 Surface and Volume Properties
  Accessible surface: 614.857  Positive charged surface: 440.064  Negative charged surface: 174.794  Volume: 367.875
  Hydrophobic surface: 540.867  Hydrophilic surface: 73.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02385221
NCID-ZINC04404503