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PUBCHEM-ZINC06265077

 MMsINC code: MMs03646780
Type: Neutral
Formula: C25H25N3O
SMILES:   O(CCC)c1ccc(cc1)-c1c2CC(CCc2nc(N)c1C#N)c1ccccc1
InChI:   InChI=1/C25H25N3O/c1-2-14-29-20-11-8-18(9-12-20)24-21-15-19(17-6-4-3-5-7-17)10-13-23(21)28-25(27)22(24)16-26/h3-9,11-12,19H,2,10,13-15H2,1H3,(H2,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -6.10652  SlogP: 5.26372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087355  Sterimol/B1: 2.81429  Sterimol/B2: 4.8899  Sterimol/B3: 6.77839
  Sterimol/B4: 8.31737  Sterimol/L: 16.4663 
 
 Surface and Volume Properties
  Accessible surface: 687.258  Positive charged surface: 449.017  Negative charged surface: 236.821  Volume: 391.25
  Hydrophobic surface: 524.037  Hydrophilic surface: 163.221
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.