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PUBCHEM-ZINC06521975

 MMsINC code: MMs03780364
Type: Neutral
Formula: C22H32N4O
SMILES:   O(C)c1c(cc(cc1C)CN1CCN(CC1)c1ncccc1NC(C)C)C
InChI:   InChI=1/C22H32N4O/c1-16(2)24-20-7-6-8-23-22(20)26-11-9-25(10-12-26)15-19-13-17(3)21(27-5)18(4)14-19/h6-8,13-14,16,24H,9-12,15H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.525 g/mol  logS: -3.00224  SlogP: 4.11594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800483  Sterimol/B1: 2.46259  Sterimol/B2: 2.8505  Sterimol/B3: 5.51704
  Sterimol/B4: 7.97508  Sterimol/L: 18.8358 
 
 Surface and Volume Properties
  Accessible surface: 691.675  Positive charged surface: 541.611  Negative charged surface: 150.064  Volume: 390.625
  Hydrophobic surface: 619.117  Hydrophilic surface: 72.558
 
 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


MMs03780365
PUBCHEM-ZINC06521975