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PUBCHEM-ZINC06044667

 MMsINC code: MMs03511102
Type: Neutral
Formula: C23H22N4
SMILES:   [nH]1c2c(cc(cc2)C#N)c(CCCCN)c1-c1c2c(nc(cc2)C)ccc1
InChI:   InChI=1/C23H22N4/c1-15-8-10-17-18(6-4-7-21(17)26-15)23-19(5-2-3-12-24)20-13-16(14-25)9-11-22(20)27-23/h4,6-11,13,27H,2-3,5,12,24H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -5.45275  SlogP: 4.84457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266788  Sterimol/B1: 2.48828  Sterimol/B2: 3.72232  Sterimol/B3: 7.80288
  Sterimol/B4: 9.32201  Sterimol/L: 16.3498 
 
 Surface and Volume Properties
  Accessible surface: 649.344  Positive charged surface: 415.904  Negative charged surface: 227.072  Volume: 360.75
  Hydrophobic surface: 466.854  Hydrophilic surface: 182.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03511103
PUBCHEM-ZINC06044667