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CHEMDIV-ZINC03625524

 MMsINC code: MMs00911781
Type: Neutral
Formula: C28H28N4O4
SMILES:   o1cccc1CN(C(C(=O)Nc1ccc(cc1)C(C)C)c1ccc(OC)cc1)C(=O)c1nccnc1
InChI:   InChI=1/C28H28N4O4/c1-19(2)20-6-10-22(11-7-20)31-27(33)26(21-8-12-23(35-3)13-9-21)32(18-24-5-4-16-36-24)28(34)25-17-29-14-15-30-25/h4-17,19,26H,18H2,1-3H3,(H,31,33)/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.556 g/mol  logS: -5.9002  SlogP: 5.5859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175726  Sterimol/B1: 4.39464  Sterimol/B2: 5.24647  Sterimol/B3: 5.47061
  Sterimol/B4: 8.97532  Sterimol/L: 16.7672 
 
 Surface and Volume Properties
  Accessible surface: 759.426  Positive charged surface: 524.604  Negative charged surface: 234.822  Volume: 465.75
  Hydrophobic surface: 640.823  Hydrophilic surface: 118.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.