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PUBCHEM-ZINC05501881

 MMsINC code: MMs03289166
Type: Neutral
Formula: C23H27N5O
SMILES:   O=C1c2c(Nc3c1cncc3)c(c1c(c2)c(ncc1)NCCCN(CC)CC)C
InChI:   InChI=1/C23H27N5O/c1-4-28(5-2)12-6-9-25-23-17-13-18-21(15(3)16(17)7-11-26-23)27-20-8-10-24-14-19(20)22(18)29/h7-8,10-11,13-14H,4-6,9,12H2,1-3H3,(H,25,26)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.503 g/mol  logS: -3.81638  SlogP: 4.37002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289658  Sterimol/B1: 2.12482  Sterimol/B2: 5.34558  Sterimol/B3: 6.05232
  Sterimol/B4: 6.28285  Sterimol/L: 19.3646 
 
 Surface and Volume Properties
  Accessible surface: 691.624  Positive charged surface: 513.397  Negative charged surface: 166.698  Volume: 390.125
  Hydrophobic surface: 557.659  Hydrophilic surface: 133.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03289167
PUBCHEM-ZINC05501881