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PUBCHEM-ZINC05596439

 MMsINC code: MMs03318427
Type: Neutral
Formula: C24H30N6
SMILES:   n1ccccc1CNC1CC(NCc2ncccc2)CC(NCc2ncccc2)C1
InChI:   InChI=1/C24H30N6/c1-4-10-25-19(7-1)16-28-22-13-23(29-17-20-8-2-5-11-26-20)15-24(14-22)30-18-21-9-3-6-12-27-21/h1-12,22-24,28-30H,13-18H2/t22-,23+,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.546 g/mol  logS: -1.63355  SlogP: 3.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592744  Sterimol/B1: 2.66273  Sterimol/B2: 4.16627  Sterimol/B3: 4.24527
  Sterimol/B4: 13.2897  Sterimol/L: 18.3994 
 
 Surface and Volume Properties
  Accessible surface: 768.951  Positive charged surface: 555.955  Negative charged surface: 212.996  Volume: 415.75
  Hydrophobic surface: 677.222  Hydrophilic surface: 91.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03318428
PUBCHEM-ZINC05596439