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NCID-ZINC04366367

 MMsINC code: MMs02384244
Type: Neutral
Formula: C26H29N3O2
SMILES:   Oc1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1CN(CCCC)CCO
InChI:   InChI=1/C26H29N3O2/c1-2-3-14-29(15-16-30)18-19-17-20(12-13-25(19)31)27-26-21-8-4-6-10-23(21)28-24-11-7-5-9-22(24)26/h4-13,17,30-31H,2-3,14-16,18H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.537 g/mol  logS: -5.79158  SlogP: 5.698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784385  Sterimol/B1: 2.68151  Sterimol/B2: 3.2192  Sterimol/B3: 4.48685
  Sterimol/B4: 9.199  Sterimol/L: 16.5349 
 
 Surface and Volume Properties
  Accessible surface: 709.629  Positive charged surface: 481.329  Negative charged surface: 223.523  Volume: 422
  Hydrophobic surface: 576.966  Hydrophilic surface: 132.663
 
 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


MMs02384245
NCID-ZINC04366367