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IBS-ZINC04974079

 MMsINC code: MMs01909666
Type: Tautomer
Formula: C23H24N6
SMILES:   n1cnc2n(ncc2c1N1CCN(CC1)Cc1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C23H24N6/c1-18-6-5-9-20(14-18)29-23-21(15-26-29)22(24-17-25-23)28-12-10-27(11-13-28)16-19-7-3-2-4-8-19/h2-9,14-15,17H,10-13,16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -5.58005  SlogP: 3.71252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374871  Sterimol/B1: 2.43532  Sterimol/B2: 3.5739  Sterimol/B3: 3.82124
  Sterimol/B4: 8.08084  Sterimol/L: 19.0429 
 
 Surface and Volume Properties
  Accessible surface: 676.25  Positive charged surface: 465.392  Negative charged surface: 206.424  Volume: 384.25
  Hydrophobic surface: 595.327  Hydrophilic surface: 80.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01909665
IBS-ZINC04974079