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PUBCHEM-ZINC05014049

 MMsINC code: MMs03189654
Type: Neutral
Formula: C22H20N4
SMILES:   n1n(cc(CNCc2ccccc2)c1-c1cccnc1)-c1ccccc1
InChI:   InChI=1/C22H20N4/c1-3-8-18(9-4-1)14-24-16-20-17-26(21-11-5-2-6-12-21)25-22(20)19-10-7-13-23-15-19/h1-13,15,17,24H,14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -4.18423  SlogP: 4.7569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751748  Sterimol/B1: 2.2265  Sterimol/B2: 3.48496  Sterimol/B3: 5.45359
  Sterimol/B4: 9.31246  Sterimol/L: 16.9107 
 
 Surface and Volume Properties
  Accessible surface: 626.422  Positive charged surface: 373.031  Negative charged surface: 253.39  Volume: 349.375
  Hydrophobic surface: 565.685  Hydrophilic surface: 60.737
 
 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


MMs03189655
PUBCHEM-ZINC05014049