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PUBCHEM-ZINC05978963

 MMsINC code: MMs03474311
Type: Neutral
Formula: C25H25N3O
SMILES:   O(c1cc(ccc1)-c1c2CC(CCc2nc(N)c1C#N)CCC)c1ccccc1
InChI:   InChI=1/C25H25N3O/c1-2-7-17-12-13-23-21(14-17)24(22(16-26)25(27)28-23)18-8-6-11-20(15-18)29-19-9-4-3-5-10-19/h3-6,8-11,15,17H,2,7,12-14H2,1H3,(H2,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.495 g/mol  logS: -7.35337  SlogP: 5.89972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20811  Sterimol/B1: 2.41784  Sterimol/B2: 4.39113  Sterimol/B3: 6.39811
  Sterimol/B4: 9.19106  Sterimol/L: 16.1172 
 
 Surface and Volume Properties
  Accessible surface: 667.417  Positive charged surface: 439.293  Negative charged surface: 226.704  Volume: 392.5
  Hydrophobic surface: 517.6  Hydrophilic surface: 149.817
 
 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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Ions/Tautomers related molecules: no related molecules available.