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NCID-ZINC04976499

 MMsINC code: MMs02423345
Type: Neutral
Formula: C28H28N4O3
SMILES:   O(C)c1ccccc1C(N1CCCN(C(C#N)c2ccccc2OC)C1c1ccccc1O)C#N
InChI:   InChI=1/C28H28N4O3/c1-34-26-14-7-4-10-20(26)23(18-29)31-16-9-17-32(28(31)22-12-3-6-13-25(22)33)24(19-30)21-11-5-8-15-27(21)35-2/h3-8,10-15,23-24,28,33H,9,16-17H2,1-2H3/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.557 g/mol  logS: -5.41491  SlogP: 5.23197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114568  Sterimol/B1: 4.30072  Sterimol/B2: 4.56623  Sterimol/B3: 5.78405
  Sterimol/B4: 6.77075  Sterimol/L: 16.9087 
 
 Surface and Volume Properties
  Accessible surface: 712.519  Positive charged surface: 475.479  Negative charged surface: 237.039  Volume: 453.125
  Hydrophobic surface: 609.293  Hydrophilic surface: 103.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.