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ENAMINE-ZINC05073890

 MMsINC code: MMs01584035
Type: Ionized
Formula: C24H36NO2+
SMILES:   O(CCC12CC3CC(C1)CC(C2)C3)CC(O)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C24H35NO2/c26-23(16-25-7-5-21-3-1-2-4-22(21)15-25)17-27-8-6-24-12-18-9-19(13-24)11-20(10-18)14-24/h1-4,18-20,23,26H,5-17H2/p+1/t18-,19+,20-,23-,24+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.557 g/mol  logS: -6.21575  SlogP: 2.87797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441389  Sterimol/B1: 3.28803  Sterimol/B2: 3.34347  Sterimol/B3: 4.66305
  Sterimol/B4: 5.64552  Sterimol/L: 20.7805 
 
 Surface and Volume Properties
  Accessible surface: 681.198  Positive charged surface: 541.2  Negative charged surface: 139.998  Volume: 394.125
  Hydrophobic surface: 631.7  Hydrophilic surface: 49.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01584034
ENAMINE-ZINC05073890