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PUBCHEM-ZINC06199429

 MMsINC code: MMs03606987
Type: Neutral
Formula: C18H24N5O4+
SMILES:   O(CC(O)CN1C2=C(NC1=[N+](C)C)N(C)C(=O)NC2=O)c1ccc(cc1)C
InChI:   InChI=1/C18H23N5O4/c1-11-5-7-13(8-6-11)27-10-12(24)9-23-14-15(19-17(23)21(2)3)22(4)18(26)20-16(14)25/h5-8,12,24H,9-10H2,1-4H3,(H,20,25,26)/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.421 g/mol  logS: -2.8645  SlogP: -0.38128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566895  Sterimol/B1: 3.49929  Sterimol/B2: 4.31324  Sterimol/B3: 5.02751
  Sterimol/B4: 6.02861  Sterimol/L: 18.8249 
 
 Surface and Volume Properties
  Accessible surface: 636.166  Positive charged surface: 468.41  Negative charged surface: 167.757  Volume: 348.375
  Hydrophobic surface: 467.766  Hydrophilic surface: 168.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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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Ions/Tautomers related molecules: no related molecules available.