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OTAVA-ZINC01894950

 MMsINC code: MMs02565212
Type: Ionized
Formula: C31H37N2O+
SMILES:   OC(Cn1c2c(cc(cc2C)C)c(c1-c1ccccc1)-c1ccccc1)C[NH+]1CCCCCC1
InChI:   InChI=1/C31H36N2O/c1-23-19-24(2)30-28(20-23)29(25-13-7-5-8-14-25)31(26-15-9-6-10-16-26)33(30)22-27(34)21-32-17-11-3-4-12-18-32/h5-10,13-16,19-20,27,34H,3-4,11-12,17-18,21-22H2,1-2H3/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.65 g/mol  logS: -7.65162  SlogP: 5.67834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175918  Sterimol/B1: 2.40992  Sterimol/B2: 4.30134  Sterimol/B3: 5.6812
  Sterimol/B4: 11.7937  Sterimol/L: 16.7417 
 
 Surface and Volume Properties
  Accessible surface: 766.625  Positive charged surface: 536.704  Negative charged surface: 225.569  Volume: 488.75
  Hydrophobic surface: 734.184  Hydrophilic surface: 32.441
 
 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:


MMs02565211
OTAVA-ZINC01894950