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PUBCHEM-ZINC05957792

 MMsINC code: MMs03460538
Type: Neutral
Formula: C24H33N5
SMILES:   n1c2c(cc3c(c2)cccc3)c(NCCCN2CCN(CC2)CCN(C)C)cc1
InChI:   InChI=1/C24H33N5/c1-27(2)12-13-29-16-14-28(15-17-29)11-5-9-25-23-8-10-26-24-19-21-7-4-3-6-20(21)18-22(23)24/h3-4,6-8,10,18-19H,5,9,11-17H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.563 g/mol  logS: -3.69204  SlogP: 3.3692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255311  Sterimol/B1: 2.22478  Sterimol/B2: 4.37517  Sterimol/B3: 5.20875
  Sterimol/B4: 7.66952  Sterimol/L: 21.78 
 
 Surface and Volume Properties
  Accessible surface: 739.292  Positive charged surface: 582.027  Negative charged surface: 139.622  Volume: 417.125
  Hydrophobic surface: 699.301  Hydrophilic surface: 39.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03460539
PUBCHEM-ZINC05957792