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NCID-ZINC01687318

 MMsINC code: MMs02320062
Type: Neutral
Formula: C29H40N2O3
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1ccc(cc1C(C)C)C(C)C)c1ccccc1
InChI:   InChI=1/C29H40N2O3/c1-21(2)24-10-11-25(26(20-24)22(3)4)29(32)28(31-14-18-34-19-15-31)27(23-8-6-5-7-9-23)30-12-16-33-17-13-30/h5-11,20-22,27-28H,12-19H2,1-4H3/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=244.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.65 g/mol  logS: -6.84515  SlogP: 4.9859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318656  Sterimol/B1: 3.20898  Sterimol/B2: 4.29873  Sterimol/B3: 7.81058
  Sterimol/B4: 8.25504  Sterimol/L: 16.1973 
 
 Surface and Volume Properties
  Accessible surface: 721.987  Positive charged surface: 535.081  Negative charged surface: 186.906  Volume: 478.125
  Hydrophobic surface: 618.233  Hydrophilic surface: 103.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs02320063
NCID-ZINC01687318