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PUBCHEM-ZINC05115985

 MMsINC code: MMs03203787
Type: Ionized
Formula: C16H19N4O4+
SMILES:   O1N(CCc2[nH+]c[nH]c2)C(=O)C(NC(=O)c2ccccc2O)C1C
InChI:   InChI=1/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22)/p+1/t10-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.352 g/mol  logS: -2.52837  SlogP: 0.03777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0449739  Sterimol/B1: 2.40313  Sterimol/B2: 2.67789  Sterimol/B3: 4.22193
  Sterimol/B4: 8.38411  Sterimol/L: 18.4598 
 
 Surface and Volume Properties
  Accessible surface: 593.042  Positive charged surface: 428.736  Negative charged surface: 164.306  Volume: 305.875
  Hydrophobic surface: 361.841  Hydrophilic surface: 231.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: 1
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Parent related molecule:


MMs03203786
PUBCHEM-ZINC05115985