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CHEMBRIDGE-ZINC00203292

 MMsINC code: MMs00595374
Type: Tautomer
Formula: C19H25N5
SMILES:   n1c(cc(nc1NC(=N)N1CCC(CC1)Cc1ccccc1)C)C
InChI:   InChI=1/C19H25N5/c1-14-12-15(2)22-19(21-14)23-18(20)24-10-8-17(9-11-24)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3,(H2,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.444 g/mol  logS: -4.42587  SlogP: 3.39478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316987  Sterimol/B1: 2.81296  Sterimol/B2: 3.16309  Sterimol/B3: 3.64996
  Sterimol/B4: 7.21691  Sterimol/L: 17.7288 
 
 Surface and Volume Properties
  Accessible surface: 614.917  Positive charged surface: 422.283  Negative charged surface: 192.634  Volume: 333.125
  Hydrophobic surface: 529.524  Hydrophilic surface: 85.393
 
 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:


MMs00595373
CHEMBRIDGE-ZINC00203292