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NCID-ZINC01669998

 MMsINC code: MMs02306093
Type: Ionized
Formula: C25H38NO2+
SMILES:   Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1C[NH+](CCC)CCC)C
InChI:   InChI=1/C25H37NO2/c1-4-12-26(13-5-2)16-18-14-21-17(15-23(18)27)6-7-20-19(21)10-11-25(3)22(20)8-9-24(25)28/h14-15,19-20,22,27H,4-13,16H2,1-3H3/p+1/t19-,20+,22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.584 g/mol  logS: -5.0176  SlogP: 4.28867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979345  Sterimol/B1: 2.36173  Sterimol/B2: 3.33005  Sterimol/B3: 5.49387
  Sterimol/B4: 7.96408  Sterimol/L: 18.5851 
 
 Surface and Volume Properties
  Accessible surface: 693.743  Positive charged surface: 530.083  Negative charged surface: 163.66  Volume: 415.625
  Hydrophobic surface: 563.757  Hydrophilic surface: 129.986
 
 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:


MMs02306092
NCID-ZINC01669998