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PUBCHEM-ZINC05390023

 MMsINC code: MMs03255660
Type: Tautomer
Formula: C26H23N3O
SMILES:   O=C(N)C1/C(=N\C(C)=C)/N(C(=C1c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H23N3O/c1-18(2)28-26-23(25(27)30)22(19-12-6-3-7-13-19)24(20-14-8-4-9-15-20)29(26)21-16-10-5-11-17-21/h3-17,23H,1H2,2H3,(H2,27,30)/b28-26+/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.49 g/mol  logS: -6.44553  SlogP: 5.1087  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150655  Sterimol/B1: 2.5158  Sterimol/B2: 3.86964  Sterimol/B3: 4.04881
  Sterimol/B4: 11.7742  Sterimol/L: 14.9409 
 
 Surface and Volume Properties
  Accessible surface: 647.14  Positive charged surface: 378.41  Negative charged surface: 268.731  Volume: 396.375
  Hydrophobic surface: 532.404  Hydrophilic surface: 114.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs03255659
PUBCHEM-ZINC05390023