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ENAMINE-ZINC06847032

 MMsINC code: MMs01704098
Type: Neutral
Formula: C23H22N4O4
SMILES:   O=C1NC=2N(Cc3ccccc3)C(=O)N(C)C(=O)C=2C1CC(=O)Nc1ccccc1C
InChI:   InChI=1/C23H22N4O4/c1-14-8-6-7-11-17(14)24-18(28)12-16-19-20(25-21(16)29)27(23(31)26(2)22(19)30)13-15-9-4-3-5-10-15/h3-11,16H,12-13H2,1-2H3,(H,24,28)(H,25,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.45003  SlogP: 2.64182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100627  Sterimol/B1: 2.41267  Sterimol/B2: 4.26227  Sterimol/B3: 6.28046
  Sterimol/B4: 7.77747  Sterimol/L: 17.8226 
 
 Surface and Volume Properties
  Accessible surface: 677.81  Positive charged surface: 427.336  Negative charged surface: 250.474  Volume: 388.75
  Hydrophobic surface: 534.458  Hydrophilic surface: 143.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.