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ENAMINE-ZINC06551437

 MMsINC code: MMs01671657
Type: Neutral
Formula: C21H28N4O4
SMILES:   O=C1NC(=O)N(Cc2ccccc2)C(N)=C1N(C(=O)C1CCCC1)CCCOC
InChI:   InChI=1/C21H28N4O4/c1-29-13-7-12-24(20(27)16-10-5-6-11-16)17-18(22)25(21(28)23-19(17)26)14-15-8-3-2-4-9-15/h2-4,8-9,16H,5-7,10-14,22H2,1H3,(H,23,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.479 g/mol  logS: -3.93692  SlogP: 2.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139521  Sterimol/B1: 3.56328  Sterimol/B2: 4.15119  Sterimol/B3: 5.10826
  Sterimol/B4: 8.47889  Sterimol/L: 17.8034 
 
 Surface and Volume Properties
  Accessible surface: 653.844  Positive charged surface: 472.637  Negative charged surface: 181.207  Volume: 385
  Hydrophobic surface: 507.577  Hydrophilic surface: 146.267
 
 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.