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CHEMBRIDGE-ZINC04810348

 MMsINC code: MMs00788924
Type: Ionized
Formula: C22H24N5O3+
SMILES:   OC1=C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CC[NH+](C)C)C1=O)c1ccncc1
InChI:   InChI=1/C22H23N5O3/c1-14-18(26-11-5-4-6-16(26)24-14)20(28)17-19(15-7-9-23-10-8-15)27(13-12-25(2)3)22(30)21(17)29/h4-11,19,29H,12-13H2,1-3H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.466 g/mol  logS: -2.17511  SlogP: 0.90232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15665  Sterimol/B1: 2.33099  Sterimol/B2: 2.57257  Sterimol/B3: 5.71279
  Sterimol/B4: 8.35244  Sterimol/L: 16.3183 
 
 Surface and Volume Properties
  Accessible surface: 640.607  Positive charged surface: 452.964  Negative charged surface: 187.643  Volume: 391.5
  Hydrophobic surface: 447.86  Hydrophilic surface: 192.747
 
 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: 1
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Parent related molecule:


MMs00788920
CHEMBRIDGE-ZINC04810348