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NCID-ZINC01581599

 MMsINC code: MMs02238892
Type: Neutral
Formula: C30H30N4O2
SMILES:   O=C(NC(C(NC(=O)c1cc(cc(c1)C)C)c1ccncc1)c1ccncc1)c1cc(cc(c1)C
)C
InChI:   InChI=1/C30H30N4O2/c1-19-13-20(2)16-25(15-19)29(35)33-27(23-5-9-31-10-6-23)28(24-7-11-32-12-8-24)34-30(36)26-17-21(3)14-22(4)18-26/h5-18,27-28H,1-4H3,(H,33,35)(H,34,36)/t27-,28+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.596 g/mol  logS: -6.38668  SlogP: 5.54368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108557  Sterimol/B1: 3.16648  Sterimol/B2: 4.34322  Sterimol/B3: 7.10182
  Sterimol/B4: 7.9702  Sterimol/L: 20.0823 
 
 Surface and Volume Properties
  Accessible surface: 813.43  Positive charged surface: 535.608  Negative charged surface: 277.822  Volume: 481.875
  Hydrophobic surface: 732.238  Hydrophilic surface: 81.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.