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ENAMINE-ZINC03347059

 MMsINC code: MMs01387051
Type: Tautomer
Formula: C24H22N4
SMILES:   n1c2c(cccc2)c(cc1N1CCN(CC1)c1ncccc1)-c1ccccc1
InChI:   InChI=1/C24H22N4/c1-2-8-19(9-3-1)21-18-24(26-22-11-5-4-10-20(21)22)28-16-14-27(15-17-28)23-12-6-7-13-25-23/h1-13,18H,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.468 g/mol  logS: -5.56218  SlogP: 4.6234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353273  Sterimol/B1: 2.55307  Sterimol/B2: 2.94812  Sterimol/B3: 3.52277
  Sterimol/B4: 9.63298  Sterimol/L: 18.3303 
 
 Surface and Volume Properties
  Accessible surface: 650.913  Positive charged surface: 423.689  Negative charged surface: 218.634  Volume: 369.625
  Hydrophobic surface: 598.789  Hydrophilic surface: 52.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01387050
ENAMINE-ZINC03347059