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CHEMSTAR-ZINC02295071

 MMsINC code: MMs01080837
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.949 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: 0.254298  Sterimol/B1: 2.45277  Sterimol/B2: 5.13735  Sterimol/B3: 7.24176
  Sterimol/B4: 8.11545  Sterimol/L: 16.3815 
 
 Surface and Volume Properties
  Accessible surface: 719.972  Positive charged surface: 400.852  Negative charged surface: 312.222  Volume: 466.75
  Hydrophobic surface: 663.433  Hydrophilic surface: 56.539
 
 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.