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CHEMDIV-ZINC06808296

 MMsINC code: MMs01035795
Type: Neutral
Formula: C22H22N4O4
SMILES:   O(C)c1cc(NC(=O)C(=O)Nc2cc3c(N=C4N(CCCCC4)C3=O)cc2)ccc1
InChI:   InChI=1/C22H22N4O4/c1-30-16-7-5-6-14(12-16)23-20(27)21(28)24-15-9-10-18-17(13-15)22(29)26-11-4-2-3-8-19(26)25-18/h5-7,9-10,12-13H,2-4,8,11H2,1H3,(H,23,27)(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.97043  SlogP: 3.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120138  Sterimol/B1: 3.06222  Sterimol/B2: 3.0689  Sterimol/B3: 4.00818
  Sterimol/B4: 5.87223  Sterimol/L: 21.3684 
 
 Surface and Volume Properties
  Accessible surface: 679.284  Positive charged surface: 455.041  Negative charged surface: 224.243  Volume: 373.5
  Hydrophobic surface: 530.255  Hydrophilic surface: 149.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.