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PUBCHEM-ZINC06228654

 MMsINC code: MMs03623703
Type: Neutral
Formula: C23H32N2O5
SMILES:   O1CCNC(=O)C(C\C=C\CCCCC1=O)CC(=O)NC(Cc1ccccc1)CO
InChI:   InChI=1/C23H32N2O5/c26-17-20(15-18-9-5-4-6-10-18)25-21(27)16-19-11-7-2-1-3-8-12-22(28)30-14-13-24-23(19)29/h2,4-7,9-10,19-20,26H,1,3,8,11-17H2,(H,24,29)(H,25,27)/b7-2+/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.518 g/mol  logS: -2.93994  SlogP: 1.89217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151978  Sterimol/B1: 2.48543  Sterimol/B2: 4.0518  Sterimol/B3: 4.99735
  Sterimol/B4: 9.27302  Sterimol/L: 14.0736 
 
 Surface and Volume Properties
  Accessible surface: 658.379  Positive charged surface: 470.799  Negative charged surface: 187.58  Volume: 413.125
  Hydrophobic surface: 509.275  Hydrophilic surface: 149.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.