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PUBCHEM-ZINC06521976

 MMsINC code: MMs03780366
Type: Neutral
Formula: C22H30N4O
SMILES:   O(C)c1c(cc(cc1C)CN1CCN(CC1)c1ncccc1NCC=C)C
InChI:   InChI=1/C22H30N4O/c1-5-8-23-20-7-6-9-24-22(20)26-12-10-25(11-13-26)16-19-14-17(2)21(27-4)18(3)15-19/h5-7,9,14-15,23H,1,8,10-13,16H2,2-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.509 g/mol  logS: -2.84405  SlogP: 3.89354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862007  Sterimol/B1: 2.35113  Sterimol/B2: 3.59798  Sterimol/B3: 6.09705
  Sterimol/B4: 7.98834  Sterimol/L: 18.1556 
 
 Surface and Volume Properties
  Accessible surface: 691.882  Positive charged surface: 526.232  Negative charged surface: 165.65  Volume: 387.625
  Hydrophobic surface: 601.055  Hydrophilic surface: 90.827
 
 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


MMs03780367
PUBCHEM-ZINC06521976