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NCID-ZINC04783044

 MMsINC code: MMs02405512
Type: Neutral
Formula: C28H44N2O4
SMILES:   Oc1ccc(cc1CN(CC)CC)C(O)(C(O)(CC)c1cc(CN(CC)CC)c(O)cc1)CC
InChI:   InChI=1/C28H44N2O4/c1-7-27(33,23-13-15-25(31)21(17-23)19-29(9-3)10-4)28(34,8-2)24-14-16-26(32)22(18-24)20-30(11-5)12-6/h13-18,31-34H,7-12,19-20H2,1-6H3/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=328.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.67 g/mol  logS: -4.10706  SlogP: 5.8326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105299  Sterimol/B1: 2.55848  Sterimol/B2: 2.60686  Sterimol/B3: 7.39968
  Sterimol/B4: 7.42434  Sterimol/L: 20.1217 
 
 Surface and Volume Properties
  Accessible surface: 768.26  Positive charged surface: 571.632  Negative charged surface: 196.628  Volume: 484.5
  Hydrophobic surface: 547.278  Hydrophilic surface: 220.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02405513
NCID-ZINC04783044