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IBS-ZINC05215930

 MMsINC code: MMs01932010
Type: Tautomer
Formula: C19H27N5
SMILES:   [nH]1c2c(ncnc2NCCN(C(C)C)C(C)C)c2cc(ccc12)C
InChI:   InChI=1/C19H27N5/c1-12(2)24(13(3)4)9-8-20-19-18-17(21-11-22-19)15-10-14(5)6-7-16(15)23-18/h6-7,10-13,23H,8-9H2,1-5H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.46 g/mol  logS: -4.18149  SlogP: 3.95022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410166  Sterimol/B1: 3.45465  Sterimol/B2: 4.24762  Sterimol/B3: 4.7104
  Sterimol/B4: 5.28032  Sterimol/L: 18.7431 
 
 Surface and Volume Properties
  Accessible surface: 618.772  Positive charged surface: 422.119  Negative charged surface: 190.557  Volume: 339.625
  Hydrophobic surface: 440.627  Hydrophilic surface: 178.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01932009
IBS-ZINC05215930