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PUBCHEM-ZINC02083425

 MMsINC code: MMs02870956
Type: Ionized
Formula: C31H35N2O+
SMILES:   OC(Cn1c2c(cc(cc2C)C)c(c1-c1ccccc1)-c1ccccc1)C[NH+](CC=C)CC=C
InChI:   InChI=1/C31H34N2O/c1-5-17-32(18-6-2)21-27(34)22-33-30-24(4)19-23(3)20-28(30)29(25-13-9-7-10-14-25)31(33)26-15-11-8-12-16-26/h5-16,19-20,27,34H,1-2,17-18,21-22H2,3-4H3/p+1/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.634 g/mol  logS: -7.68816  SlogP: 5.47634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131649  Sterimol/B1: 2.27511  Sterimol/B2: 4.45391  Sterimol/B3: 5.42865
  Sterimol/B4: 12.561  Sterimol/L: 18.42 
 
 Surface and Volume Properties
  Accessible surface: 788.388  Positive charged surface: 503.502  Negative charged surface: 280.675  Volume: 492.125
  Hydrophobic surface: 675.982  Hydrophilic surface: 112.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02870955
PUBCHEM-ZINC02083425