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PUBCHEM-ZINC05308637

 MMsINC code: MMs03236386
Type: Neutral
Formula: C23H25N3O
SMILES:   Oc1ccc2c(cccc2)c1C(n1nnc2c1cccc2)CCCCCC
InChI:   InChI=1/C23H25N3O/c1-2-3-4-5-14-21(26-20-13-9-8-12-19(20)24-25-26)23-18-11-7-6-10-17(18)15-16-22(23)27/h6-13,15-16,21,27H,2-5,14H2,1H3/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -6.92436  SlogP: 5.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205469  Sterimol/B1: 3.90464  Sterimol/B2: 3.94973  Sterimol/B3: 6.00435
  Sterimol/B4: 7.78749  Sterimol/L: 17.0182 
 
 Surface and Volume Properties
  Accessible surface: 647.097  Positive charged surface: 386.416  Negative charged surface: 252.977  Volume: 368.875
  Hydrophobic surface: 555.721  Hydrophilic surface: 91.376
 
 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.