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PUBCHEM-ZINC03688185

 MMsINC code: MMs03042552
Type: Neutral
Formula: C24H24N4O
SMILES:   O(CC)c1c2ncccc2c(cc1)-c1[nH]c2c(cc(cc2)C#N)c1CCCCN
InChI:   InChI=1/C24H24N4O/c1-2-29-22-11-9-19(17-7-5-13-27-24(17)22)23-18(6-3-4-12-25)20-14-16(15-26)8-10-21(20)28-23/h5,7-11,13-14,28H,2-4,6,12,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.483 g/mol  logS: -5.51695  SlogP: 4.93485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185777  Sterimol/B1: 2.77664  Sterimol/B2: 5.02753  Sterimol/B3: 6.92858
  Sterimol/B4: 8.19227  Sterimol/L: 18.7527 
 
 Surface and Volume Properties
  Accessible surface: 698.738  Positive charged surface: 477.643  Negative charged surface: 214.249  Volume: 389.375
  Hydrophobic surface: 483.794  Hydrophilic surface: 214.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03042553
PUBCHEM-ZINC03688185