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ENAMINE-ZINC00637170

MMsINC code: MMs01234664

Type: Neutral
Formula: C26H32N6O2
SMILES:   Oc1c(cc(CC)c(O)c1CN1CCN(CC1)C)-c1n[nH]c(C)c1-c1nc2c(n1C)cccc
2
InChI:   InChI=1/C26H32N6O2/c1-5-17-14-18(25(34)19(24(17)33)15-32-12-10-30(3)11-13-32)23-22(16(2)28-29-23)26-27-20-8-6-7-9-21(20)31(26)4/h6-9,14,33-34H,5,10-13,15H2,1-4H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=137.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.582 g/mol  logS: -5.39883  SlogP: 4.28539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869573  Sterimol/B1: 2.13075  Sterimol/B2: 2.43846  Sterimol/B3: 6.31228
  Sterimol/B4: 9.27934  Sterimol/L: 19.085 
 
 Surface and Volume Properties
  Accessible surface: 740.349  Positive charged surface: 561.755  Negative charged surface: 178.594  Volume: 454.25
  Hydrophobic surface: 580.468  Hydrophilic surface: 159.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 0

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Ions/Tautomers related molecules


MMs01234665
ENAMINE-ZINC00637170