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IBS-ZINC04899258

 MMsINC code: MMs01906484
Type: Tautomer
Formula: C23H22N4
SMILES:   n1cc(ccc1)\C=N\N1CCN(CC1)C1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C23H22N4/c1-3-9-21-19(7-1)20-8-2-4-10-22(20)23(21)26-12-14-27(15-13-26)25-17-18-6-5-11-24-16-18/h1-11,16-17,23H,12-15H2/b25-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.457 g/mol  logS: -4.3639  SlogP: 3.8986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959319  Sterimol/B1: 2.85674  Sterimol/B2: 3.49322  Sterimol/B3: 5.27947
  Sterimol/B4: 7.54087  Sterimol/L: 17.9859 
 
 Surface and Volume Properties
  Accessible surface: 629.059  Positive charged surface: 427.56  Negative charged surface: 195.1  Volume: 362.125
  Hydrophobic surface: 591.042  Hydrophilic surface: 38.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Parent related molecule:


MMs01906483
IBS-ZINC04899258