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PUBCHEM-ZINC05696095

 MMsINC code: MMs03351634
Type: Neutral
Formula: C19H22N5O5+
SMILES:   OC1CN(c2[n+](c3c([nH]2)N(C)C(=O)N(CCC(O)=O)C3=O)C1)c1ccc(cc1
)C
InChI:   InChI=1/C19H21N5O5/c1-11-3-5-12(6-4-11)23-9-13(25)10-24-15-16(20-18(23)24)21(2)19(29)22(17(15)28)8-7-14(26)27/h3-6,13,25H,7-10H2,1-2H3,(H,26,27)/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.415 g/mol  logS: -3.31493  SlogP: 0.87632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04955  Sterimol/B1: 3.48986  Sterimol/B2: 3.5257  Sterimol/B3: 3.71005
  Sterimol/B4: 8.38428  Sterimol/L: 19.2543 
 
 Surface and Volume Properties
  Accessible surface: 646.378  Positive charged surface: 451.615  Negative charged surface: 194.763  Volume: 358.75
  Hydrophobic surface: 407.952  Hydrophilic surface: 238.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.