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PUBCHEM-ZINC03725975

MMsINC code: MMs03058178

Type: Neutral
Formula: C21H28N2O3
SMILES:   O(CC)c1ccc(cc1OC)C(N1CCNCC1)c1ccc(OC)cc1
InChI:   InChI=1/C21H28N2O3/c1-4-26-19-10-7-17(15-20(19)25-3)21(23-13-11-22-12-14-23)16-5-8-18(24-2)9-6-16/h5-10,15,21-22H,4,11-14H2,1-3H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -3.41836  SlogP: 3.1926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279569  Sterimol/B1: 2.53916  Sterimol/B2: 5.3037  Sterimol/B3: 7.58595
  Sterimol/B4: 7.66984  Sterimol/L: 15.1289 
 
 Surface and Volume Properties
  Accessible surface: 649.319  Positive charged surface: 529.088  Negative charged surface: 120.231  Volume: 365.125
  Hydrophobic surface: 569.651  Hydrophilic surface: 79.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03058179
PUBCHEM-ZINC03725975