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NCID-ZINC05615917

 MMsINC code: MMs02480697
Type: Neutral
Formula: C28H35N3O3
SMILES:   O(C)c1cc(N(C)C)ccc1C1(CC2CCCN(C2)CCc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C28H35N3O3/c1-30(2)20-11-12-23(25(16-20)33-3)28(27(32)34-4)17-19-8-7-14-31(18-19)15-13-22-21-9-5-6-10-24(21)29-26(22)28/h5-6,9-12,16,19,29H,7-8,13-15,17-18H2,1-4H3/t19-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=248.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.606 g/mol  logS: -4.67795  SlogP: 4.35977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284828  Sterimol/B1: 3.49264  Sterimol/B2: 3.5985  Sterimol/B3: 7.6383
  Sterimol/B4: 7.87376  Sterimol/L: 15.4782 
 
 Surface and Volume Properties
  Accessible surface: 691.941  Positive charged surface: 566.409  Negative charged surface: 125.282  Volume: 456
  Hydrophobic surface: 665.584  Hydrophilic surface: 26.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02480698
NCID-ZINC05615917