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PUBCHEM-ZINC06224186

 MMsINC code: MMs03619211
Type: Neutral
Formula: C22H33N3O5
SMILES:   O1CCN(CC1)Cc1cc(cc(O)c1)C(=O)NC(C(=O)NCC1CCCCC1)CO
InChI:   InChI=1/C22H33N3O5/c26-15-20(22(29)23-13-16-4-2-1-3-5-16)24-21(28)18-10-17(11-19(27)12-18)14-25-6-8-30-9-7-25/h10-12,16,20,26-27H,1-9,13-15H2,(H,23,29)(H,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.522 g/mol  logS: -3.47639  SlogP: 1.278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381746  Sterimol/B1: 2.70755  Sterimol/B2: 3.92293  Sterimol/B3: 5.79257
  Sterimol/B4: 5.87469  Sterimol/L: 22.0047 
 
 Surface and Volume Properties
  Accessible surface: 744.079  Positive charged surface: 576.485  Negative charged surface: 167.594  Volume: 409.25
  Hydrophobic surface: 562.577  Hydrophilic surface: 181.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03619212
PUBCHEM-ZINC06224186