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PUBCHEM-ZINC05705645

 MMsINC code: MMs03354583
Type: Neutral
Formula: C18H22N5O4+
SMILES:   O=C1N(CC(O)CO)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccccc1)C
InChI:   InChI=1/C18H21N5O4/c1-20-15-14(16(26)23(18(20)27)10-13(25)11-24)22-9-5-8-21(17(22)19-15)12-6-3-2-4-7-12/h2-4,6-7,13,24-25H,5,8-11H2,1H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.405 g/mol  logS: -2.96248  SlogP: 0.4756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559891  Sterimol/B1: 2.06711  Sterimol/B2: 3.41182  Sterimol/B3: 3.69205
  Sterimol/B4: 8.99838  Sterimol/L: 18.0249 
 
 Surface and Volume Properties
  Accessible surface: 604.585  Positive charged surface: 453.39  Negative charged surface: 151.194  Volume: 339.5
  Hydrophobic surface: 438.768  Hydrophilic surface: 165.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 4
  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.