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PUBCHEM-ZINC02441545

 MMsINC code: MMs02887753
Type: Neutral
Formula: C26H25N3O
SMILES:   O1c2c(C3N(NC(=C3)c3ccncc3)C13CCC(CC3)c1ccccc1)cccc2
InChI:   InChI=1/C26H25N3O/c1-2-6-19(7-3-1)20-10-14-26(15-11-20)29-24(22-8-4-5-9-25(22)30-26)18-23(28-29)21-12-16-27-17-13-21/h1-9,12-13,16-18,20,24,28H,10-11,14-15H2/t20-,24-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.506 g/mol  logS: -5.17513  SlogP: 5.526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518547  Sterimol/B1: 3.45535  Sterimol/B2: 3.84961  Sterimol/B3: 5.03912
  Sterimol/B4: 8.11811  Sterimol/L: 19.0231 
 
 Surface and Volume Properties
  Accessible surface: 664.233  Positive charged surface: 428.592  Negative charged surface: 235.641  Volume: 392.875
  Hydrophobic surface: 625.534  Hydrophilic surface: 38.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.