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PUBCHEM-ZINC02081726

 MMsINC code: MMs02870752
Type: Neutral
Formula: C26H32N2O2
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(C(=O)NCC(CCCC)CC)c1C
InChI:   InChI=1/C26H32N2O2/c1-5-7-10-19(6-2)17-27-26(29)24-18(3)25(20-13-15-21(30-4)16-14-20)28-23-12-9-8-11-22(23)24/h8-9,11-16,19H,5-7,10,17H2,1-4H3,(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.554 g/mol  logS: -7.51721  SlogP: 6.16502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347689  Sterimol/B1: 2.19948  Sterimol/B2: 2.56265  Sterimol/B3: 5.18798
  Sterimol/B4: 10.0187  Sterimol/L: 21.3247 
 
 Surface and Volume Properties
  Accessible surface: 732.777  Positive charged surface: 487.147  Negative charged surface: 239.047  Volume: 424.5
  Hydrophobic surface: 630.636  Hydrophilic surface: 102.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.