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NCID-ZINC05518850

 MMsINC code: MMs02469797
Type: Ionized
Formula: C26H22N4O2+2
SMILES:   o1c2c(cc1-c1ccc(cc1)\C=C/c1oc3c(cc(cc3)C(=[NH2+])N)c1)cc(cc2
)C(=[NH2+])N
InChI:   InChI=1/C26H20N4O2/c27-25(28)17-6-9-22-19(11-17)13-21(31-22)8-3-15-1-4-16(5-2-15)24-14-20-12-18(26(29)30)7-10-23(20)32-24/h1-14H,(H3,27,28)(H3,29,30)/p+2/b8-3-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.488 g/mol  logS: -9.9279  SlogP: 1.9452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482033  Sterimol/B1: 3.03981  Sterimol/B2: 3.71949  Sterimol/B3: 4.42341
  Sterimol/B4: 9.89132  Sterimol/L: 20.5456 
 
 Surface and Volume Properties
  Accessible surface: 744.516  Positive charged surface: 495.105  Negative charged surface: 237.578  Volume: 410.125
  Hydrophobic surface: 493.9  Hydrophilic surface: 250.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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: 1
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Parent related molecule:


MMs02469796
NCID-ZINC05518850