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ENAMINE-ZINC06657576

 MMsINC code: MMs01694752
Type: Neutral
Formula: C22H20N4O3
SMILES:   O=C1Nc2c(cccc2)C(=C1)C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)C(C)C
InChI:   InChI=1/C22H20N4O3/c1-13(2)26(12-19-23-18-10-6-4-8-15(18)21(28)25-19)22(29)16-11-20(27)24-17-9-5-3-7-14(16)17/h3-11,13H,12H2,1-2H3,(H,24,27)(H,23,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.54669  SlogP: 2.7327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138559  Sterimol/B1: 2.53514  Sterimol/B2: 4.08048  Sterimol/B3: 4.3176
  Sterimol/B4: 9.19335  Sterimol/L: 16.2104 
 
 Surface and Volume Properties
  Accessible surface: 600.953  Positive charged surface: 338.564  Negative charged surface: 262.389  Volume: 363.5
  Hydrophobic surface: 407.841  Hydrophilic surface: 193.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.