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ENAMINE-ZINC06051661

 MMsINC code: MMs01651517
Type: Neutral
Formula: C20H24N4O5
SMILES:   O1CCC2(NC(=O)N(CC(=O)NCCCN3CCCC3=O)C2=O)c2c1cccc2
InChI:   InChI=1/C20H24N4O5/c25-16(21-9-4-11-23-10-3-7-17(23)26)13-24-18(27)20(22-19(24)28)8-12-29-15-6-2-1-5-14(15)20/h1-2,5-6H,3-4,7-13H2,(H,21,25)(H,22,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.435 g/mol  logS: -2.87683  SlogP: 0.6564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05384  Sterimol/B1: 2.98197  Sterimol/B2: 3.53885  Sterimol/B3: 4.69853
  Sterimol/B4: 7.11544  Sterimol/L: 18.7325 
 
 Surface and Volume Properties
  Accessible surface: 668.186  Positive charged surface: 463.992  Negative charged surface: 204.194  Volume: 365.5
  Hydrophobic surface: 491.124  Hydrophilic surface: 177.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.