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ENAMINE-ZINC03577720

 MMsINC code: MMs01516304
Type: Neutral
Formula: C20H25N3O5
SMILES:   O=C1N(CC(=O)Nc2ccc(cc2)C(OCC)=O)C(=O)NC1C1CCCCC1
InChI:   InChI=1/C20H25N3O5/c1-2-28-19(26)14-8-10-15(11-9-14)21-16(24)12-23-18(25)17(22-20(23)27)13-6-4-3-5-7-13/h8-11,13,17H,2-7,12H2,1H3,(H,21,24)(H,22,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -4.91423  SlogP: 2.3025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283536  Sterimol/B1: 2.61656  Sterimol/B2: 3.83731  Sterimol/B3: 4.20587
  Sterimol/B4: 5.31657  Sterimol/L: 22.6741 
 
 Surface and Volume Properties
  Accessible surface: 672.914  Positive charged surface: 457.099  Negative charged surface: 215.815  Volume: 362.875
  Hydrophobic surface: 478.231  Hydrophilic surface: 194.683
 
 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.