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CHEMDIV-ZINC04672685

 MMsINC code: MMs00941231
Type: Neutral
Formula: C23H34N2O3
SMILES:   O=C1N(CC(=O)N(CCCOCC)C1c1ccc(cc1)C)C1CCC(CC1)C
InChI:   InChI=1/C23H34N2O3/c1-4-28-15-5-14-24-21(26)16-25(20-12-8-18(3)9-13-20)23(27)22(24)19-10-6-17(2)7-11-19/h6-7,10-11,18,20,22H,4-5,8-9,12-16H2,1-3H3/t18-,20-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.536 g/mol  logS: -4.77234  SlogP: 3.80772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634167  Sterimol/B1: 3.2055  Sterimol/B2: 4.17111  Sterimol/B3: 4.66696
  Sterimol/B4: 7.31857  Sterimol/L: 19.8863 
 
 Surface and Volume Properties
  Accessible surface: 697.253  Positive charged surface: 521.228  Negative charged surface: 176.026  Volume: 402.25
  Hydrophobic surface: 593.543  Hydrophilic surface: 103.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.