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CHEMDIV-ZINC06842386

 MMsINC code: MMs01046463
Type: Neutral
Formula: C20H27N3O4
SMILES:   O1CCCC1CNC(=O)C1CCCN(C1)C(=O)N1CCOc2c1cccc2
InChI:   InChI=1/C20H27N3O4/c24-19(21-13-16-6-4-11-26-16)15-5-3-9-22(14-15)20(25)23-10-12-27-18-8-2-1-7-17(18)23/h1-2,7-8,15-16H,3-6,9-14H2,(H,21,24)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.453 g/mol  logS: -2.59188  SlogP: 2.0126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043111  Sterimol/B1: 2.40549  Sterimol/B2: 2.85292  Sterimol/B3: 4.59999
  Sterimol/B4: 9.09144  Sterimol/L: 17.8592 
 
 Surface and Volume Properties
  Accessible surface: 640.277  Positive charged surface: 482.334  Negative charged surface: 157.942  Volume: 357.5
  Hydrophobic surface: 560.034  Hydrophilic surface: 80.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.