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PUBCHEM-ZINC06912622

 MMsINC code: MMs03901994
Type: Neutral
Formula: C23H32N2O4
SMILES:   O1C2C(C(CNCC(O)c3ccc(nc3)C)C1=O)C(O)C1(C(C2)=CCCC1C)C
InChI:   InChI=1/C23H32N2O4/c1-13-5-4-6-16-9-19-20(21(27)23(13,16)3)17(22(28)29-19)11-24-12-18(26)15-8-7-14(2)25-10-15/h6-8,10,13,17-21,24,26-27H,4-5,9,11-12H2,1-3H3/t13-,17-,18+,19+,20+,21+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -2.24621  SlogP: 2.39352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853573  Sterimol/B1: 3.07684  Sterimol/B2: 4.05125  Sterimol/B3: 4.35255
  Sterimol/B4: 7.09573  Sterimol/L: 17.7669 
 
 Surface and Volume Properties
  Accessible surface: 656.555  Positive charged surface: 455.944  Negative charged surface: 200.611  Volume: 389.125
  Hydrophobic surface: 495.964  Hydrophilic surface: 160.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.