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PUBCHEM-ZINC06424888

 MMsINC code: MMs03724510
Type: Neutral
Formula: C21H26N2O4
SMILES:   O(C=1N(CC=2CC(CC=2)CO)C(=O)NC(=O)C=1CC)c1cc(cc(c1)C)C
InChI:   InChI=1/C21H26N2O4/c1-4-18-19(25)22-21(26)23(11-15-5-6-16(10-15)12-24)20(18)27-17-8-13(2)7-14(3)9-17/h5,7-9,16,24H,4,6,10-12H2,1-3H3,(H,22,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.449 g/mol  logS: -4.1969  SlogP: 3.18434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259273  Sterimol/B1: 2.333  Sterimol/B2: 3.10206  Sterimol/B3: 7.29937
  Sterimol/B4: 9.10402  Sterimol/L: 15.107 
 
 Surface and Volume Properties
  Accessible surface: 642.807  Positive charged surface: 434.673  Negative charged surface: 208.133  Volume: 362.625
  Hydrophobic surface: 451.397  Hydrophilic surface: 191.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.