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ENAMINE-ZINC04890684

 MMsINC code: MMs01562103
Type: Neutral
Formula: C21H27N3O5
SMILES:   O=C1N(CCC1)c1ccc(cc1)C(OC(C(=O)NC(=O)NC1CCCCC1)C)=O
InChI:   InChI=1/C21H27N3O5/c1-14(19(26)23-21(28)22-16-6-3-2-4-7-16)29-20(27)15-9-11-17(12-10-15)24-13-5-8-18(24)25/h9-12,14,16H,2-8,13H2,1H3,(H2,22,23,26,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.463 g/mol  logS: -4.29469  SlogP: 2.5172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234385  Sterimol/B1: 2.20888  Sterimol/B2: 2.48705  Sterimol/B3: 4.46097
  Sterimol/B4: 7.41482  Sterimol/L: 22.7487 
 
 Surface and Volume Properties
  Accessible surface: 706.81  Positive charged surface: 482.214  Negative charged surface: 224.596  Volume: 378.5
  Hydrophobic surface: 531.267  Hydrophilic surface: 175.543
 
 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.