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PUBCHEM-ZINC01287244

 MMsINC code: MMs02794830
Type: Neutral
Formula: C21H21N5O4
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(NC(=O)CNc2ccc(NC(=O)C)cc2)=C1
InChI:   InChI=1/C21H21N5O4/c1-14(27)23-17-9-7-16(8-10-17)22-12-20(29)24-18-11-19(28)25-21(30)26(18)13-15-5-3-2-4-6-15/h2-11,22H,12-13H2,1H3,(H,23,27)(H,24,29)(H,25,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.43 g/mol  logS: -4.40254  SlogP: 2.0329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038348  Sterimol/B1: 3.53437  Sterimol/B2: 3.79454  Sterimol/B3: 5.2982
  Sterimol/B4: 6.64315  Sterimol/L: 19.8014 
 
 Surface and Volume Properties
  Accessible surface: 681.45  Positive charged surface: 392.504  Negative charged surface: 288.946  Volume: 375.125
  Hydrophobic surface: 453.466  Hydrophilic surface: 227.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.