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CHEMDIV-ZINC04793874

 MMsINC code: MMs00957052
Type: Ionized
Formula: C30H33N4O2+
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)NCC[NH+](Cc1ccccc1)C)c1c2c(n(c1)C
)cccc2
InChI:   InChI=1/C30H32N4O2/c1-32(19-21-11-5-4-6-12-21)18-17-31-29(35)27-23-14-7-8-15-24(23)30(36)34(3)28(27)25-20-33(2)26-16-10-9-13-22(25)26/h4-16,20,27-28H,17-19H2,1-3H3,(H,31,35)/p+1/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.62 g/mol  logS: -5.24923  SlogP: 3.641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107161  Sterimol/B1: 2.14053  Sterimol/B2: 3.98755  Sterimol/B3: 5.22617
  Sterimol/B4: 11.9668  Sterimol/L: 20.2011 
 
 Surface and Volume Properties
  Accessible surface: 810.818  Positive charged surface: 552.208  Negative charged surface: 255.995  Volume: 493.25
  Hydrophobic surface: 723.269  Hydrophilic surface: 87.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00957051
CHEMDIV-ZINC04793874