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IFLAB-ZINC02132586

 MMsINC code: MMs01988400
Type: Neutral
Formula: C30H25N3O
SMILES:   O1c2c(C3N(NC(=C3)c3ccccc3)C1c1cc3c4c(n(c3cc1)CC)cccc4)cccc2
InChI:   InChI=1/C30H25N3O/c1-2-32-26-14-8-6-12-22(26)24-18-21(16-17-27(24)32)30-33-28(23-13-7-9-15-29(23)34-30)19-25(31-33)20-10-4-3-5-11-20/h3-19,28,30-31H,2H2,1H3/t28-,30+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.55 g/mol  logS: -7.41044  SlogP: 7.2654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107006  Sterimol/B1: 4.10998  Sterimol/B2: 4.42349  Sterimol/B3: 7.09721
  Sterimol/B4: 7.63028  Sterimol/L: 16.7249 
 
 Surface and Volume Properties
  Accessible surface: 722.939  Positive charged surface: 395.981  Negative charged surface: 316.659  Volume: 439.375
  Hydrophobic surface: 662.755  Hydrophilic surface: 60.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.