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CHEMDIV-ZINC03650052

 MMsINC code: MMs00913926
Type: Neutral
Formula: C27H28N6O3
SMILES:   O(C)c1c(cccc1OC)C(=O)Nc1cc2c(nc(N3CCN(CC3)c3ncccn3)cc2C)cc1
InChI:   InChI=1/C27H28N6O3/c1-18-16-24(32-12-14-33(15-13-32)27-28-10-5-11-29-27)31-22-9-8-19(17-21(18)22)30-26(34)20-6-4-7-23(35-2)25(20)36-3/h4-11,16-17H,12-15H2,1-3H3,(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.56 g/mol  logS: -6.13195  SlogP: 3.92932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223603  Sterimol/B1: 2.29437  Sterimol/B2: 2.59262  Sterimol/B3: 5.53874
  Sterimol/B4: 6.83916  Sterimol/L: 25.306 
 
 Surface and Volume Properties
  Accessible surface: 794.441  Positive charged surface: 610.087  Negative charged surface: 179.684  Volume: 459.875
  Hydrophobic surface: 701.591  Hydrophilic surface: 92.85
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.