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CHEMSTAR-ZINC03139605

 MMsINC code: MMs01083781
Type: Ionized
Formula: C35H35N2O3+
SMILES:   O(c1ccc(OC)cc1)c1cc2c3c(n(c2cc1)CC[NH+](Cc1ccccc1)Cc1ccccc1)
C(=O)CCC3
InChI:   InChI=1/C35H34N2O3/c1-39-28-15-17-29(18-16-28)40-30-19-20-33-32(23-30)31-13-8-14-34(38)35(31)37(33)22-21-36(24-26-9-4-2-5-10-26)25-27-11-6-3-7-12-27/h2-7,9-12,15-20,23H,8,13-14,21-22,24-25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.676 g/mol  logS: -7.53657  SlogP: 7.04567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532476  Sterimol/B1: 2.46095  Sterimol/B2: 5.52861  Sterimol/B3: 5.69533
  Sterimol/B4: 7.85508  Sterimol/L: 22.1534 
 
 Surface and Volume Properties
  Accessible surface: 876.587  Positive charged surface: 577.189  Negative charged surface: 293.14  Volume: 544.875
  Hydrophobic surface: 827.455  Hydrophilic surface: 49.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs01083780
CHEMSTAR-ZINC03139605