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IBS-ZINC01775643

 MMsINC code: MMs01774141
Type: Neutral
Formula: C26H29N3O4
SMILES:   O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1Nc1ccc(N2CCCCC2)cc1)CC
InChI:   InChI=1/C26H29N3O4/c1-3-32-25(30)18-8-13-23-21(16-18)24(22(17-27-23)26(31)33-4-2)28-19-9-11-20(12-10-19)29-14-6-5-7-15-29/h8-13,16-17H,3-7,14-15H2,1-2H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.535 g/mol  logS: -5.69318  SlogP: 5.3221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111003  Sterimol/B1: 3.91052  Sterimol/B2: 4.10334  Sterimol/B3: 4.6888
  Sterimol/B4: 12.5406  Sterimol/L: 16.867 
 
 Surface and Volume Properties
  Accessible surface: 775.126  Positive charged surface: 564.518  Negative charged surface: 207.74  Volume: 435.125
  Hydrophobic surface: 622.846  Hydrophilic surface: 152.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.