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IBS-ZINC06760316

 MMsINC code: MMs01970816
Type: Tautomer
Formula: C18H24N6
SMILES:   n1cnc2n(ncc2c1NCCCN(C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C18H24N6/c1-14-5-7-15(8-6-14)12-24-18-16(11-22-24)17(20-13-21-18)19-9-4-10-23(2)3/h5-8,11,13H,4,9-10,12H2,1-3H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.432 g/mol  logS: -3.67817  SlogP: 2.81302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062257  Sterimol/B1: 2.39181  Sterimol/B2: 2.93081  Sterimol/B3: 6.0592
  Sterimol/B4: 6.84214  Sterimol/L: 19.8077 
 
 Surface and Volume Properties
  Accessible surface: 638.153  Positive charged surface: 508.88  Negative charged surface: 123.303  Volume: 335.875
  Hydrophobic surface: 542.167  Hydrophilic surface: 95.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01970815
IBS-ZINC06760316