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ENAMINE-ZINC05827871

 MMsINC code: MMs01641776
Type: Neutral
Formula: C24H22N4O
SMILES:   O=C1NC(=Nc2c1cccc2)\C=C\c1cc2c(nc1N1CCCCC1)cccc2
InChI:   InChI=1/C24H22N4O/c29-24-19-9-3-5-11-21(19)25-22(27-24)13-12-18-16-17-8-2-4-10-20(17)26-23(18)28-14-6-1-7-15-28/h2-5,8-13,16H,1,6-7,14-15H2,(H,25,27,29)/b13-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.467 g/mol  logS: -6.04653  SlogP: 4.7119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416045  Sterimol/B1: 2.43664  Sterimol/B2: 3.33595  Sterimol/B3: 3.98918
  Sterimol/B4: 10.2882  Sterimol/L: 18.1883 
 
 Surface and Volume Properties
  Accessible surface: 661.404  Positive charged surface: 411.172  Negative charged surface: 244.267  Volume: 374.125
  Hydrophobic surface: 557.127  Hydrophilic surface: 104.277
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.