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PUBCHEM-ZINC05995637

 MMsINC code: MMs03479861
Type: Neutral
Formula: C23H30N2O3
SMILES:   O(C(=O)c1c2c(nc(CC)c1C)cccc2)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C23H30N2O3/c1-5-18-16(4)22(17-10-6-7-11-20(17)24-18)23(27)28-13-21(26)25-19-12-8-9-14(2)15(19)3/h6-7,10-11,14-15,19H,5,8-9,12-13H2,1-4H3,(H,25,26)/t14-,15+,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.504 g/mol  logS: -5.39148  SlogP: 4.20329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515319  Sterimol/B1: 2.42602  Sterimol/B2: 2.47489  Sterimol/B3: 5.46235
  Sterimol/B4: 9.21362  Sterimol/L: 18.4778 
 
 Surface and Volume Properties
  Accessible surface: 700.656  Positive charged surface: 453.523  Negative charged surface: 240.933  Volume: 386.875
  Hydrophobic surface: 557.065  Hydrophilic surface: 143.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.