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PUBCHEM-ZINC01995815

 MMsINC code: MMs02838960
Type: Ionized
Formula: C23H36NO2+
SMILES:   Oc1cc2c(CC3[NH+](CCC2(C)C3(CCC(=O)CCCCC)C)C)cc1
InChI:   InChI=1/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/p+1/t21-,22+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.546 g/mol  logS: -4.30365  SlogP: 3.42887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126389  Sterimol/B1: 4.25576  Sterimol/B2: 5.22481  Sterimol/B3: 5.29829
  Sterimol/B4: 6.27133  Sterimol/L: 17.5422 
 
 Surface and Volume Properties
  Accessible surface: 657.467  Positive charged surface: 506.345  Negative charged surface: 151.122  Volume: 392.25
  Hydrophobic surface: 502.422  Hydrophilic surface: 155.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02838959
PUBCHEM-ZINC01995815