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PUBCHEM-ZINC05397883

 MMsINC code: MMs03257730
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CCCC)c1cc(ccc1)C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H25N3O2/c1-3-4-14-30-20-9-7-8-19(15-20)25(29)28-23-16-18(13-12-17(23)2)24-26-21-10-5-6-11-22(21)27-24/h5-13,15-16H,3-4,14H2,1-2H3,(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -7.71528  SlogP: 5.96952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010801  Sterimol/B1: 2.55023  Sterimol/B2: 3.40106  Sterimol/B3: 4.567
  Sterimol/B4: 9.63368  Sterimol/L: 21.3178 
 
 Surface and Volume Properties
  Accessible surface: 723.869  Positive charged surface: 449.506  Negative charged surface: 274.362  Volume: 398.75
  Hydrophobic surface: 631.971  Hydrophilic surface: 91.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.