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PUBCHEM-ZINC01470697

 MMsINC code: MMs02810712
Type: Neutral
Formula: C23H21N5O4
SMILES:   O=C(Nc1nc(NC(=O)c2ccccc2NC(=O)C)ccc1)c1ccccc1NC(=O)C
InChI:   InChI=1/C23H21N5O4/c1-14(29)24-18-10-5-3-8-16(18)22(31)27-20-12-7-13-21(26-20)28-23(32)17-9-4-6-11-19(17)25-15(2)30/h3-13H,1-2H3,(H,24,29)(H,25,30)(H2,26,27,28,31,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.452 g/mol  logS: -5.10814  SlogP: 3.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367167  Sterimol/B1: 2.25844  Sterimol/B2: 3.45211  Sterimol/B3: 4.29305
  Sterimol/B4: 10.2551  Sterimol/L: 19.6673 
 
 Surface and Volume Properties
  Accessible surface: 728.931  Positive charged surface: 426.331  Negative charged surface: 302.6  Volume: 394
  Hydrophobic surface: 562.548  Hydrophilic surface: 166.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.