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IBS-ZINC05500066

 MMsINC code: MMs01953951
Type: Ionized
Formula: C25H38NO3+
SMILES:   O(CC)c1ccc(cc1OC)C[NH2+]CCC(CCC(C)C)c1ccc(OC)cc1
InChI:   InChI=1/C25H37NO3/c1-6-29-24-14-8-20(17-25(24)28-5)18-26-16-15-22(9-7-19(2)3)21-10-12-23(27-4)13-11-21/h8,10-14,17,19,22,26H,6-7,9,15-16,18H2,1-5H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.583 g/mol  logS: -6.18658  SlogP: 5.0424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073808  Sterimol/B1: 2.40232  Sterimol/B2: 5.82179  Sterimol/B3: 6.26461
  Sterimol/B4: 7.32726  Sterimol/L: 20.6347 
 
 Surface and Volume Properties
  Accessible surface: 809.824  Positive charged surface: 648.551  Negative charged surface: 161.272  Volume: 442.25
  Hydrophobic surface: 700.519  Hydrophilic surface: 109.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01953950
IBS-ZINC05500066