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PUBCHEM-ZINC03694060

 MMsINC code: MMs03045161
Type: Neutral
Formula: C22H32N4O
SMILES:   O(CC)c1ccccc1-n1nc(c2CCCCNc12)C1CCN(CC1)CC
InChI:   InChI=1/C22H32N4O/c1-3-25-15-12-17(13-16-25)21-18-9-7-8-14-23-22(18)26(24-21)19-10-5-6-11-20(19)27-4-2/h5-6,10-11,17,23H,3-4,7-9,12-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -3.4515  SlogP: 4.21847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746544  Sterimol/B1: 2.60977  Sterimol/B2: 4.65436  Sterimol/B3: 6.37503
  Sterimol/B4: 6.87778  Sterimol/L: 16.5238 
 
 Surface and Volume Properties
  Accessible surface: 648.346  Positive charged surface: 496.378  Negative charged surface: 151.967  Volume: 384.625
  Hydrophobic surface: 578.936  Hydrophilic surface: 69.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03045162
PUBCHEM-ZINC03694060