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PUBCHEM-ZINC06385429

 MMsINC code: MMs03699676
Type: Neutral
Formula: C22H32N4O
SMILES:   O(C)c1c(cc(cc1C)CCN1CCN(CC1)c1ncccc1NCC)C
InChI:   InChI=1/C22H32N4O/c1-5-23-20-7-6-9-24-22(20)26-13-11-25(12-14-26)10-8-19-15-17(2)21(27-4)18(3)16-19/h6-7,9,15-16,23H,5,8,10-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -2.7365  SlogP: 3.50351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448791  Sterimol/B1: 2.14512  Sterimol/B2: 2.7891  Sterimol/B3: 4.49955
  Sterimol/B4: 8.65295  Sterimol/L: 20.0942 
 
 Surface and Volume Properties
  Accessible surface: 705.641  Positive charged surface: 563.525  Negative charged surface: 142.116  Volume: 394.875
  Hydrophobic surface: 647.066  Hydrophilic surface: 58.575
 
 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


MMs03699677
PUBCHEM-ZINC06385429