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PUBCHEM-ZINC06382504

 MMsINC code: MMs03697678
Type: Ionized
Formula: C23H34NO2+
SMILES:   Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1C[NH+](CC)CC)C
InChI:   InChI=1/C23H33NO2/c1-4-24(5-2)14-16-12-19-15(13-21(16)25)6-7-18-17(19)10-11-23(3)20(18)8-9-22(23)26/h12-13,17-18,20,25H,4-11,14H2,1-3H3/p+1/t17-,18+,20+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.53 g/mol  logS: -4.61406  SlogP: 3.50847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875791  Sterimol/B1: 2.23675  Sterimol/B2: 4.20528  Sterimol/B3: 4.94255
  Sterimol/B4: 6.69038  Sterimol/L: 17.4121 
 
 Surface and Volume Properties
  Accessible surface: 620.716  Positive charged surface: 469.696  Negative charged surface: 151.02  Volume: 381.5
  Hydrophobic surface: 491.319  Hydrophilic surface: 129.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03697677
PUBCHEM-ZINC06382504