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PUBCHEM-ZINC05162932

 MMsINC code: MMs03218474
Type: Neutral
Formula: C23H22N4
SMILES:   n1c2c(cc3c(c2)cccc3)c(Nc2ccc(N3CCNCC3)cc2)cc1
InChI:   InChI=1/C23H22N4/c1-2-4-18-16-23-21(15-17(18)3-1)22(9-10-25-23)26-19-5-7-20(8-6-19)27-13-11-24-12-14-27/h1-10,15-16,24H,11-14H2,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -5.31481  SlogP: 4.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289437  Sterimol/B1: 2.52876  Sterimol/B2: 3.02808  Sterimol/B3: 3.8928
  Sterimol/B4: 6.86163  Sterimol/L: 20.088 
 
 Surface and Volume Properties
  Accessible surface: 615.682  Positive charged surface: 419.34  Negative charged surface: 181.235  Volume: 353.5
  Hydrophobic surface: 539.856  Hydrophilic surface: 75.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules


MMs03218475
PUBCHEM-ZINC05162932