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PUBCHEM-ZINC03144197

 MMsINC code: MMs03000992
Type: Neutral
Formula: C30H25N3O2
SMILES:   O=C(N\C(=C/c1cc2c3c(n(c2cc1)C)cccc3)\C(=O)NCc1ccccc1)c1ccccc
1
InChI:   InChI=1/C30H25N3O2/c1-33-27-15-9-8-14-24(27)25-18-22(16-17-28(25)33)19-26(32-29(34)23-12-6-3-7-13-23)30(35)31-20-21-10-4-2-5-11-21/h2-19H,20H2,1H3,(H,31,35)(H,32,34)/b26-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.549 g/mol  logS: -7.84134  SlogP: 6.0444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392732  Sterimol/B1: 3.17574  Sterimol/B2: 4.49806  Sterimol/B3: 5.03629
  Sterimol/B4: 7.44795  Sterimol/L: 20.909 
 
 Surface and Volume Properties
  Accessible surface: 765.001  Positive charged surface: 429.815  Negative charged surface: 323.55  Volume: 455
  Hydrophobic surface: 701.318  Hydrophilic surface: 63.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.