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NCID-ZINC05542137

 MMsINC code: MMs02472439
Type: Neutral
Formula: C23H34N2O5
SMILES:   O(C(=O)C1N(CCC1)C(=O)C(NC(OC(C)(C)C)=O)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C23H34N2O5/c1-16(2)14-18(24-22(28)30-23(3,4)5)20(26)25-13-9-12-19(25)21(27)29-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-19H,9,12-15H2,1-5H3,(H,24,28)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.534 g/mol  logS: -5.17601  SlogP: 3.9266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929492  Sterimol/B1: 2.50296  Sterimol/B2: 3.13114  Sterimol/B3: 6.32671
  Sterimol/B4: 8.3583  Sterimol/L: 19.813 
 
 Surface and Volume Properties
  Accessible surface: 749.482  Positive charged surface: 499.029  Negative charged surface: 250.453  Volume: 421.75
  Hydrophobic surface: 585.058  Hydrophilic surface: 164.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.