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NCID-ZINC05822459

 MMsINC code: MMs02502401
Type: Ionized
Formula: C24H24N5O5+
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C([NH3+])C)C2=O)C
(O)(CC)C1=O
InChI:   InChI=1/C24H23N5O5/c1-3-24(33)17-8-19-20-15(10-29(19)22(31)16(17)11-34-23(24)32)14(9-26-28-21(30)12(2)25)13-6-4-5-7-18(13)27-20/h4-9,12,33H,3,10-11,25H2,1-2H3,(H,28,30)/p+1/b26-9-/t12-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.486 g/mol  logS: -4.79709  SlogP: 0.2729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129699  Sterimol/B1: 2.51618  Sterimol/B2: 6.29307  Sterimol/B3: 6.48182
  Sterimol/B4: 7.73008  Sterimol/L: 15.5747 
 
 Surface and Volume Properties
  Accessible surface: 722.737  Positive charged surface: 457.624  Negative charged surface: 260.391  Volume: 420.125
  Hydrophobic surface: 405.034  Hydrophilic surface: 317.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02502400
NCID-ZINC05822459