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CHEMDIV-ZINC02929017

MMsINC code: MMs00893263

Type: Neutral
Formula: C28H32N2O3
SMILES:   O(C(=O)c1cc(n(c1C)-c1cc(ccc1)C(=O)NC1CCCCCC1)-c1ccccc1)CC
InChI:   InChI=1/C28H32N2O3/c1-3-33-28(32)25-19-26(21-12-7-6-8-13-21)30(20(25)2)24-17-11-14-22(18-24)27(31)29-23-15-9-4-5-10-16-23/h6-8,11-14,17-19,23H,3-5,9-10,15-16H2,1-2H3,(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=126.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.575 g/mol  logS: -7.09597  SlogP: 6.08202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730366  Sterimol/B1: 2.70173  Sterimol/B2: 3.25307  Sterimol/B3: 6.01737
  Sterimol/B4: 10.2671  Sterimol/L: 20.9658 
 
 Surface and Volume Properties
  Accessible surface: 772.209  Positive charged surface: 508.769  Negative charged surface: 263.44  Volume: 453.375
  Hydrophobic surface: 675.036  Hydrophilic surface: 97.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.