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PUBCHEM-ZINC05573364

 MMsINC code: MMs03310846
Type: Neutral
Formula: C24H26ClN3
SMILES:   ClCCN(CCCNc1c2c(nc3c1cccc3)c1c(cc2)cccc1)CC
InChI:   InChI=1/C24H26ClN3/c1-2-28(17-14-25)16-7-15-26-23-20-10-5-6-11-22(20)27-24-19-9-4-3-8-18(19)12-13-21(23)24/h3-6,8-13H,2,7,14-17H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.946 g/mol  logS: -6.68659  SlogP: 5.9039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0515581  Sterimol/B1: 2.28216  Sterimol/B2: 3.6828  Sterimol/B3: 5.87214
  Sterimol/B4: 9.40244  Sterimol/L: 18.3332 
 
 Surface and Volume Properties
  Accessible surface: 688.632  Positive charged surface: 401.27  Negative charged surface: 267.484  Volume: 393.625
  Hydrophobic surface: 555.113  Hydrophilic surface: 133.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03310847
PUBCHEM-ZINC05573364