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CHEMDIV-ZINC04686695

 MMsINC code: MMs00942043
Type: Neutral
Formula: C23H34N2O3
SMILES:   O(CC)c1ccccc1CN1C(CCC1=O)(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C23H34N2O3/c1-5-28-20-12-7-6-10-18(20)15-25-21(26)13-14-23(25,4)22(27)24-19-11-8-9-16(2)17(19)3/h6-7,10,12,16-17,19H,5,8-9,11,13-15H2,1-4H3,(H,24,27)/t16-,17-,19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.536 g/mol  logS: -4.72305  SlogP: 4.1737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162833  Sterimol/B1: 2.29836  Sterimol/B2: 3.83942  Sterimol/B3: 5.38242
  Sterimol/B4: 9.14193  Sterimol/L: 16.7265 
 
 Surface and Volume Properties
  Accessible surface: 639.598  Positive charged surface: 437.142  Negative charged surface: 202.456  Volume: 398.625
  Hydrophobic surface: 527.953  Hydrophilic surface: 111.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.