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NCID-ZINC04822118

 MMsINC code: MMs02409534
Type: Ionized
Formula: C22H23N7O2+2
SMILES:   O=C(Nc1cc(ccc1)C(=[NH2+])N)c1ccc(cc1N)C(=O)Nc1cc(ccc1)C(=[NH
2+])N
InChI:   InChI=1/C22H21N7O2/c23-18-11-14(21(30)28-15-5-1-3-12(9-15)19(24)25)7-8-17(18)22(31)29-16-6-2-4-13(10-16)20(26)27/h1-11H,23H2,(H3,24,25)(H3,26,27)(H,28,30)(H,29,31)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.473 g/mol  logS: -5.90272  SlogP: -1.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148477  Sterimol/B1: 2.98131  Sterimol/B2: 3.29772  Sterimol/B3: 3.87183
  Sterimol/B4: 5.99204  Sterimol/L: 22.5206 
 
 Surface and Volume Properties
  Accessible surface: 734.366  Positive charged surface: 484.897  Negative charged surface: 249.469  Volume: 396.125
  Hydrophobic surface: 366.194  Hydrophilic surface: 368.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02409533
NCID-ZINC04822118