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PUBCHEM-ZINC06019920

 MMsINC code: MMs03495088
Type: Neutral
Formula: C21H23N4O4+
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)C[N+]#N)C
InChI:   InChI=1/C21H22N4O4/c1-15(19(26)13-23-22)24-20(27)18(12-16-8-4-2-5-9-16)25-21(28)29-14-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H-,24,25,27,28)/p+1/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.439 g/mol  logS: -4.27943  SlogP: 2.71735  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536645  Sterimol/B1: 2.35971  Sterimol/B2: 3.03371  Sterimol/B3: 4.83142
  Sterimol/B4: 8.70202  Sterimol/L: 20.2512 
 
 Surface and Volume Properties
  Accessible surface: 690.122  Positive charged surface: 389.748  Negative charged surface: 300.374  Volume: 374
  Hydrophobic surface: 495.046  Hydrophilic surface: 195.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules: no related molecules available.