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ENAMINE-ZINC03187131

 MMsINC code: MMs01299765
Type: Neutral
Formula: C25H27N5O5
SMILES:   O(C)c1cc(ccc1OC)C(=O)NC(Cn1c2nc3c(nc2c(C(OCC)=O)c1N)cccc3)C
InChI:   InChI=1/C25H27N5O5/c1-5-35-25(32)20-21-23(29-17-9-7-6-8-16(17)28-21)30(22(20)26)13-14(2)27-24(31)15-10-11-18(33-3)19(12-15)34-4/h6-12,14H,5,13,26H2,1-4H3,(H,27,31)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.521 g/mol  logS: -5.65593  SlogP: 3.4455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202087  Sterimol/B1: 2.52033  Sterimol/B2: 5.22614  Sterimol/B3: 5.24868
  Sterimol/B4: 11.1568  Sterimol/L: 18.2913 
 
 Surface and Volume Properties
  Accessible surface: 774.829  Positive charged surface: 533.797  Negative charged surface: 241.033  Volume: 447.625
  Hydrophobic surface: 584.051  Hydrophilic surface: 190.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.