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CHEMSTAR-ZINC02295072

 MMsINC code: MMs01080838
Type: Neutral
Formula: C33H25N3
SMILES:   [nH]1cc(c2c1cccc2)C1c2c(N(C=C1c1nc3c(cc1)cccc3)Cc1ccccc1)ccc
c2
InChI:   InChI=1/C33H25N3/c1-2-10-23(11-3-1)21-36-22-28(31-19-18-24-12-4-7-15-29(24)35-31)33(26-14-6-9-17-32(26)36)27-20-34-30-16-8-5-13-25(27)30/h1-20,22,33-34H,21H2/t33-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.584 g/mol  logS: -7.98794  SlogP: 8.1757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267468  Sterimol/B1: 2.50122  Sterimol/B2: 4.86076  Sterimol/B3: 7.38197
  Sterimol/B4: 8.15358  Sterimol/L: 15.9868 
 
 Surface and Volume Properties
  Accessible surface: 714.743  Positive charged surface: 398.563  Negative charged surface: 310.065  Volume: 467.5
  Hydrophobic surface: 659.07  Hydrophilic surface: 55.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.