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NCID-ZINC01625746

 MMsINC code: MMs02272385
Type: Ionized
Formula: C22H21N4O5+
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(c4)c(NC(=O)C[NH3+])ccc3)C2=O)C(O)(CC
)C1=O
InChI:   InChI=1/C22H20N4O5/c1-2-22(30)14-7-17-19-11(9-26(17)20(28)13(14)10-31-21(22)29)6-12-15(24-18(27)8-23)4-3-5-16(12)25-19/h3-7,30H,2,8-10,23H2,1H3,(H,24,27)/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.433 g/mol  logS: -4.2866  SlogP: 0.3728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021527  Sterimol/B1: 2.51755  Sterimol/B2: 4.13347  Sterimol/B3: 4.60595
  Sterimol/B4: 7.13104  Sterimol/L: 19.7586 
 
 Surface and Volume Properties
  Accessible surface: 664.84  Positive charged surface: 439.231  Negative charged surface: 219.868  Volume: 376.875
  Hydrophobic surface: 369.447  Hydrophilic surface: 295.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02272384
NCID-ZINC01625746