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OTAVA-ZINC01894937

 MMsINC code: MMs02565208
Type: Ionized
Formula: C29H35N2O+
SMILES:   OC(Cn1c2c(cc(cc2C)C)c(c1-c1ccccc1)-c1ccccc1)C[NH+](CC)CC
InChI:   InChI=1/C29H34N2O/c1-5-30(6-2)19-25(32)20-31-28-22(4)17-21(3)18-26(28)27(23-13-9-7-10-14-23)29(31)24-15-11-8-12-16-24/h7-18,25,32H,5-6,19-20H2,1-4H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.612 g/mol  logS: -7.35012  SlogP: 5.14414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145865  Sterimol/B1: 3.64457  Sterimol/B2: 5.4309  Sterimol/B3: 6.01997
  Sterimol/B4: 9.37374  Sterimol/L: 16.4163 
 
 Surface and Volume Properties
  Accessible surface: 747.387  Positive charged surface: 497.471  Negative charged surface: 245.424  Volume: 466.25
  Hydrophobic surface: 677.663  Hydrophilic surface: 69.724
 
 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: 1
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Parent related molecule:


MMs02565207
OTAVA-ZINC01894937