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CHEMDIV-ZINC06949059

 MMsINC code: MMs01067999
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C(=O)c1cc(n(CCCC(=O)Nc2ccc(cc2)CC)c1C)-c1ccccc1)CC
InChI:   InChI=1/C26H30N2O3/c1-4-20-13-15-22(16-14-20)27-25(29)12-9-17-28-19(3)23(26(30)31-5-2)18-24(28)21-10-7-6-8-11-21/h6-8,10-11,13-16,18H,4-5,9,12,17H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -6.20888  SlogP: 5.88789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821609  Sterimol/B1: 2.70404  Sterimol/B2: 4.69137  Sterimol/B3: 6.19364
  Sterimol/B4: 7.83043  Sterimol/L: 21.9502 
 
 Surface and Volume Properties
  Accessible surface: 772.935  Positive charged surface: 490.61  Negative charged surface: 282.325  Volume: 428.625
  Hydrophobic surface: 640.234  Hydrophilic surface: 132.701
 
 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.