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IFLAB-ZINC04135544

 MMsINC code: MMs02020041
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(CCCCC)c1ccc(cc1)C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H25N3O2/c1-2-3-6-16-30-21-14-12-18(13-15-21)25(29)26-20-9-7-8-19(17-20)24-27-22-10-4-5-11-23(22)28-24/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -8.07003  SlogP: 6.0512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153872  Sterimol/B1: 2.53241  Sterimol/B2: 4.69412  Sterimol/B3: 5.82938
  Sterimol/B4: 6.20213  Sterimol/L: 24.7823 
 
 Surface and Volume Properties
  Accessible surface: 740.389  Positive charged surface: 461.778  Negative charged surface: 278.611  Volume: 399.875
  Hydrophobic surface: 639.059  Hydrophilic surface: 101.33
 
 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.