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CHEMSTAR-ZINC04180157

 MMsINC code: MMs01110517
Type: Neutral
Formula: C27H30N4O4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)Nc1cc2nn(nc2cc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C27H30N4O4/c1-6-33-24-14-19(15-25(34-7-2)26(24)35-8-3)27(32)28-20-10-12-22-23(16-20)30-31(29-22)21-11-9-17(4)18(5)13-21/h9-16H,6-8H2,1-5H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -6.92513  SlogP: 5.48574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199347  Sterimol/B1: 2.5187  Sterimol/B2: 3.05146  Sterimol/B3: 3.89491
  Sterimol/B4: 11.3575  Sterimol/L: 23.6642 
 
 Surface and Volume Properties
  Accessible surface: 842.224  Positive charged surface: 548.837  Negative charged surface: 293.388  Volume: 462.375
  Hydrophobic surface: 681.274  Hydrophilic surface: 160.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.