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PUBCHEM-ZINC03783756

 MMsINC code: MMs03076011
Type: Ionized
Formula: C28H29N4O2+
SMILES:   O=C1NC(=O)C(=C1c1c2n(CCC(C2)C[NH+](C)C)c2c1cccc2)c1c2c(n(c1)
C)cccc2
InChI:   InChI=1/C28H28N4O2/c1-30(2)15-17-12-13-32-22-11-7-5-9-19(22)24(23(32)14-17)26-25(27(33)29-28(26)34)20-16-31(3)21-10-6-4-8-18(20)21/h4-11,16-17H,12-15H2,1-3H3,(H,29,33,34)/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.566 g/mol  logS: -5.21627  SlogP: 3.03267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.202527  Sterimol/B1: 2.10336  Sterimol/B2: 4.74111  Sterimol/B3: 7.32405
  Sterimol/B4: 9.0192  Sterimol/L: 18.2114 
 
 Surface and Volume Properties
  Accessible surface: 722.24  Positive charged surface: 517.513  Negative charged surface: 199.793  Volume: 450.75
  Hydrophobic surface: 550.31  Hydrophilic surface: 171.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs03076010
PUBCHEM-ZINC03783756