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PUBCHEM-ZINC05595815

 MMsINC code: MMs03318198
Type: Ionized
Formula: C20H27N4O3+
SMILES:   OC=1N(c2ccc(cc2)C)C(=O)NC(=O)C=1/C(=N\CC[NH+]1CCCCC1)/C
InChI:   InChI=1/C20H26N4O3/c1-14-6-8-16(9-7-14)24-19(26)17(18(25)22-20(24)27)15(2)21-10-13-23-11-4-3-5-12-23/h6-9,26H,3-5,10-13H2,1-2H3,(H,22,25,27)/p+1/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.461 g/mol  logS: -3.63885  SlogP: 1.35052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557305  Sterimol/B1: 2.4194  Sterimol/B2: 3.54901  Sterimol/B3: 3.88012
  Sterimol/B4: 8.47049  Sterimol/L: 19.5631 
 
 Surface and Volume Properties
  Accessible surface: 651.496  Positive charged surface: 463.593  Negative charged surface: 187.903  Volume: 367.125
  Hydrophobic surface: 502.879  Hydrophilic surface: 148.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03318196
PUBCHEM-ZINC05595815