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CHEMDIV-ZINC04686693

 MMsINC code: MMs00942042
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)=93.27 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: 0.449746  Sterimol/B1: 2.39962  Sterimol/B2: 3.32273  Sterimol/B3: 7.50599
  Sterimol/B4: 9.17557  Sterimol/L: 13.1202 
 
 Surface and Volume Properties
  Accessible surface: 571.845  Positive charged surface: 397.365  Negative charged surface: 174.479  Volume: 397.875
  Hydrophobic surface: 458.33  Hydrophilic surface: 113.515
 
 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.