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PUBCHEM-ZINC06182588

 MMsINC code: MMs03585095
Type: Neutral
Formula: C30H27N7O
SMILES:   O=C(N\N=C\c1c(nn(c1N1CCCC1)-c1ccccc1)C)c1cc(nc2c1cccc2)-c1cc
cnc1
InChI:   InChI=1/C30H27N7O/c1-21-26(30(36-16-7-8-17-36)37(35-21)23-11-3-2-4-12-23)20-32-34-29(38)25-18-28(22-10-9-15-31-19-22)33-27-14-6-5-13-24(25)27/h2-6,9-15,18-20H,7-8,16-17H2,1H3,(H,34,38)/b32-20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=246.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.594 g/mol  logS: -6.52208  SlogP: 5.15502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190218  Sterimol/B1: 3.26043  Sterimol/B2: 3.36285  Sterimol/B3: 3.50602
  Sterimol/B4: 10.7868  Sterimol/L: 20.9163 
 
 Surface and Volume Properties
  Accessible surface: 816.083  Positive charged surface: 507.868  Negative charged surface: 297.669  Volume: 484.125
  Hydrophobic surface: 704.523  Hydrophilic surface: 111.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.