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PUBCHEM-ZINC06244903

 MMsINC code: MMs03634686
Type: Ionized
Formula: C29H32N7O2+
SMILES:   O=C1Nc2c(C=C1C([NH+](Cc1ccccc1)Cc1cccnc1)c1nnnn1CCOC)c(ccc2C
)C
InChI:   InChI=1/C29H31N7O2/c1-20-11-12-21(2)26-24(20)16-25(29(37)31-26)27(28-32-33-34-36(28)14-15-38-3)35(18-22-8-5-4-6-9-22)19-23-10-7-13-30-17-23/h4-13,16-17,27H,14-15,18-19H2,1-3H3,(H,31,37)/p+1/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.622 g/mol  logS: -4.59728  SlogP: 3.58814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261024  Sterimol/B1: 2.72841  Sterimol/B2: 3.89668  Sterimol/B3: 6.14659
  Sterimol/B4: 11.2276  Sterimol/L: 16.2324 
 
 Surface and Volume Properties
  Accessible surface: 763.963  Positive charged surface: 526.046  Negative charged surface: 212.827  Volume: 506.125
  Hydrophobic surface: 680.784  Hydrophilic surface: 83.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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:


MMs03634685
PUBCHEM-ZINC06244903