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ENAMINE-ZINC03428540

 MMsINC code: MMs01436062
Type: Neutral
Formula: C21H30N2O5
SMILES:   O(CC)c1ccccc1C(=O)NCC(OC(C(=O)N(C)C1CCCCC1)C)=O
InChI:   InChI=1/C21H30N2O5/c1-4-27-18-13-9-8-12-17(18)20(25)22-14-19(24)28-15(2)21(26)23(3)16-10-6-5-7-11-16/h8-9,12-13,15-16H,4-7,10-11,14H2,1-3H3,(H,22,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.48 g/mol  logS: -4.1817  SlogP: 2.5379  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0379519  Sterimol/B1: 2.04083  Sterimol/B2: 4.23113  Sterimol/B3: 4.56902
  Sterimol/B4: 8.47429  Sterimol/L: 21.3082 
 
 Surface and Volume Properties
  Accessible surface: 712.214  Positive charged surface: 502.592  Negative charged surface: 209.622  Volume: 385.5
  Hydrophobic surface: 564.845  Hydrophilic surface: 147.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.