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PUBCHEM-ZINC05494453

 MMsINC code: MMs03286071
Type: Neutral
Formula: C25H37N5
SMILES:   N(=C(/C)\c1ccccc1)/c1ccccc1/C(=N\CCCN(C)C)/NCCCN(C)C
InChI:   InChI=1/C25H37N5/c1-21(22-13-7-6-8-14-22)28-24-16-10-9-15-23(24)25(26-17-11-19-29(2)3)27-18-12-20-30(4)5/h6-10,13-16H,11-12,17-20H2,1-5H3,(H,26,27)/b28-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.606 g/mol  logS: -4.056  SlogP: 4.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173717  Sterimol/B1: 2.27961  Sterimol/B2: 2.54262  Sterimol/B3: 8.53864
  Sterimol/B4: 10.1781  Sterimol/L: 17.8384 
 
 Surface and Volume Properties
  Accessible surface: 735.558  Positive charged surface: 592.862  Negative charged surface: 142.696  Volume: 448
  Hydrophobic surface: 705.884  Hydrophilic surface: 29.674
 
 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


MMs03286072
PUBCHEM-ZINC05494453