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PUBCHEM-ZINC01554668

 MMsINC code: MMs02814335
Type: Neutral
Formula: C24H18N4O
SMILES:   O=C1NCc2c1c1c3c(n(c1c1n(c4c(c12)cccc4)CCC#N)C)cccc3
InChI:   InChI=1/C24H18N4O/c1-27-17-9-4-2-7-14(17)20-21-16(13-26-24(21)29)19-15-8-3-5-10-18(15)28(12-6-11-25)23(19)22(20)27/h2-5,7-10H,6,12-13H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.435 g/mol  logS: -5.97388  SlogP: 5.48848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296988  Sterimol/B1: 2.51561  Sterimol/B2: 3.44643  Sterimol/B3: 4.91495
  Sterimol/B4: 9.42737  Sterimol/L: 15.4868 
 
 Surface and Volume Properties
  Accessible surface: 579.323  Positive charged surface: 325.024  Negative charged surface: 231.949  Volume: 356.5
  Hydrophobic surface: 431.162  Hydrophilic surface: 148.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.