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CHEMDIV-ZINC04739208

 MMsINC code: MMs00946396
Type: Tautomer
Formula: C25H22N4
SMILES:   n12N=C(c3c(-c1nc1c2cc(N2CCCC2)cc1)cccc3)c1ccc(cc1)C
InChI:   InChI=1/C25H22N4/c1-17-8-10-18(11-9-17)24-20-6-2-3-7-21(20)25-26-22-13-12-19(28-14-4-5-15-28)16-23(22)29(25)27-24/h2-3,6-13,16H,4-5,14-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.479 g/mol  logS: -7.7663  SlogP: 5.22602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282661  Sterimol/B1: 2.41669  Sterimol/B2: 3.05778  Sterimol/B3: 3.60617
  Sterimol/B4: 10.8493  Sterimol/L: 17.1326 
 
 Surface and Volume Properties
  Accessible surface: 658.185  Positive charged surface: 413.473  Negative charged surface: 244.712  Volume: 376.75
  Hydrophobic surface: 608.198  Hydrophilic surface: 49.987
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00946395
CHEMDIV-ZINC04739208