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PUBCHEM-ZINC05397247

 MMsINC code: MMs03257643
Type: Ionized
Formula: C16H18N3O2+
SMILES:   O=C1C2C(=NC3=C(C2c2[nH+]c[nH]c2)C(=O)CCC3)CCC1
InChI:   InChI=1/C16H17N3O2/c20-12-5-1-3-9-14(12)16(11-7-17-8-18-11)15-10(19-9)4-2-6-13(15)21/h7-8,14,16H,1-6H2,(H,17,18)/p+1/t14-,16+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -1.83122  SlogP: 1.7433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.231779  Sterimol/B1: 3.09649  Sterimol/B2: 4.28311  Sterimol/B3: 5.01893
  Sterimol/B4: 6.14876  Sterimol/L: 12.2797 
 
 Surface and Volume Properties
  Accessible surface: 482.276  Positive charged surface: 379.181  Negative charged surface: 103.095  Volume: 267.875
  Hydrophobic surface: 330.689  Hydrophilic surface: 151.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03257639
PUBCHEM-ZINC05397247