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PUBCHEM-ZINC06864463

 MMsINC code: MMs03882638
Type: Neutral
Formula: C23H30N2O5
SMILES:   O1C(CNC(=O)C(C\C=C\CCC1=O)CC(=O)N1CCCC1CO)c1ccccc1
InChI:   InChI=1/C23H30N2O5/c26-16-19-11-7-13-25(19)21(27)14-18-10-5-2-6-12-22(28)30-20(15-24-23(18)29)17-8-3-1-4-9-17/h1-5,8-9,18-20,26H,6-7,10-16H2,(H,24,29)/b5-2+/t18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=193.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -2.29442  SlogP: 2.2123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205637  Sterimol/B1: 2.96205  Sterimol/B2: 2.96646  Sterimol/B3: 5.78052
  Sterimol/B4: 8.32524  Sterimol/L: 13.7716 
 
 Surface and Volume Properties
  Accessible surface: 604.942  Positive charged surface: 446.635  Negative charged surface: 158.307  Volume: 395.25
  Hydrophobic surface: 484.064  Hydrophilic surface: 120.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.