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NCID-ZINC04933900

 MMsINC code: MMs02416816
Type: Neutral
Formula: C36H38N2O4
SMILES:   O(C)c1ccc(cc1)C(N1CCN(CC1)C(CC(=O)c1ccccc1)c1ccc(OC)cc1)CC(=
O)c1ccccc1
InChI:   InChI=1/C36H38N2O4/c1-41-31-17-13-27(14-18-31)33(25-35(39)29-9-5-3-6-10-29)37-21-23-38(24-22-37)34(28-15-19-32(42-2)20-16-28)26-36(40)30-11-7-4-8-12-30/h3-20,33-34H,21-26H2,1-2H3/t33-,34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.71 g/mol  logS: -7.13406  SlogP: 6.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265683  Sterimol/B1: 2.29093  Sterimol/B2: 4.10545  Sterimol/B3: 6.6232
  Sterimol/B4: 16.6769  Sterimol/L: 18.1334 
 
 Surface and Volume Properties
  Accessible surface: 929.436  Positive charged surface: 611.997  Negative charged surface: 317.439  Volume: 565.375
  Hydrophobic surface: 863.227  Hydrophilic surface: 66.209
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02416817
NCID-ZINC04933900