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PUBCHEM-ZINC06500692

 MMsINC code: MMs03769969
Type: Neutral
Formula: C30H44N2O4
SMILES:   O(CCC)c1ccc(cc1)C(=O)C(CCC(C(=O)c1ccc(OCCC)cc1)CN(C)C)CN(C)C
InChI:   InChI=1/C30H44N2O4/c1-7-19-35-27-15-11-23(12-16-27)29(33)25(21-31(3)4)9-10-26(22-32(5)6)30(34)24-13-17-28(18-14-24)36-20-8-2/h11-18,25-26H,7-10,19-22H2,1-6H3/t25-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.692 g/mol  logS: -4.66004  SlogP: 5.4656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203802  Sterimol/B1: 2.47433  Sterimol/B2: 5.25406  Sterimol/B3: 6.85583
  Sterimol/B4: 13.8441  Sterimol/L: 18.7454 
 
 Surface and Volume Properties
  Accessible surface: 925.301  Positive charged surface: 698.987  Negative charged surface: 226.314  Volume: 529.25
  Hydrophobic surface: 823.786  Hydrophilic surface: 101.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03769970
PUBCHEM-ZINC06500692