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NCID-ZINC01687311

 MMsINC code: MMs02320048
Type: Neutral
Formula: C29H32N2O4
SMILES:   O1CCN(CC1)C(C(N1CCOCC1)C(=O)c1ccc(Oc2ccccc2)cc1)c1ccccc1
InChI:   InChI=1/C29H32N2O4/c32-29(24-11-13-26(14-12-24)35-25-9-5-2-6-10-25)28(31-17-21-34-22-18-31)27(23-7-3-1-4-8-23)30-15-19-33-20-16-30/h1-14,27-28H,15-22H2/t27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=227.108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.585 g/mol  logS: -5.61914  SlogP: 4.5314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194914  Sterimol/B1: 2.60824  Sterimol/B2: 2.85827  Sterimol/B3: 8.18343
  Sterimol/B4: 8.30225  Sterimol/L: 17.9901 
 
 Surface and Volume Properties
  Accessible surface: 737.072  Positive charged surface: 505.839  Negative charged surface: 231.233  Volume: 465
  Hydrophobic surface: 700.703  Hydrophilic surface: 36.369
 
 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


MMs02320049
NCID-ZINC01687311