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OTAVA-ZINC06143438

 MMsINC code: MMs02605818
Type: Ionized
Formula: C30H34N3O2+
SMILES:   O(CC)c1cc2c(nc(C)c(CN3CC[NH+](CC3)C(c3ccccc3)c3ccccc3)c2O)cc
1
InChI:   InChI=1/C30H33N3O2/c1-3-35-25-14-15-28-26(20-25)30(34)27(22(2)31-28)21-32-16-18-33(19-17-32)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,29H,3,16-19,21H2,1-2H3,(H,31,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.621 g/mol  logS: -5.73204  SlogP: 4.49952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126309  Sterimol/B1: 2.23552  Sterimol/B2: 4.1319  Sterimol/B3: 7.21591
  Sterimol/B4: 10.3185  Sterimol/L: 20.1214 
 
 Surface and Volume Properties
  Accessible surface: 811.671  Positive charged surface: 548.4  Negative charged surface: 258.404  Volume: 486.125
  Hydrophobic surface: 737.441  Hydrophilic surface: 74.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02605817
OTAVA-ZINC06143438