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CHEMDIV-ZINC02947915

 MMsINC code: MMs00896604
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(C(=O)NCCc2ccccc2)C)C(=C1)C
InChI:   InChI=1/C22H22N4O2/c1-15-14-20(27)24-21-18-10-6-7-11-19(18)26(25(15)21)16(2)22(28)23-13-12-17-8-4-3-5-9-17/h3-11,14,16H,12-13H2,1-2H3,(H,23,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.91505  SlogP: 2.66157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10338  Sterimol/B1: 2.55755  Sterimol/B2: 4.00732  Sterimol/B3: 4.70276
  Sterimol/B4: 9.16583  Sterimol/L: 17.4907 
 
 Surface and Volume Properties
  Accessible surface: 644.743  Positive charged surface: 365.556  Negative charged surface: 279.186  Volume: 364.375
  Hydrophobic surface: 522.869  Hydrophilic surface: 121.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.