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NCID-ZINC01733224

 MMsINC code: MMs02355732
Type: Tautomer
Formula: C21H31N5
SMILES:   n1ccccc1NC1N(C(C)C)C(Nc2ncccc2)C(C)(C)C1(C)C
InChI:   InChI=1/C21H31N5/c1-15(2)26-18(24-16-11-7-9-13-22-16)20(3,4)21(5,6)19(26)25-17-12-8-10-14-23-17/h7-15,18-19H,1-6H3,(H,22,24)(H,23,25)/t18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.514 g/mol  logS: -2.55161  SlogP: 4.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17748  Sterimol/B1: 2.79481  Sterimol/B2: 2.90797  Sterimol/B3: 4.88103
  Sterimol/B4: 7.22812  Sterimol/L: 15.66 
 
 Surface and Volume Properties
  Accessible surface: 591.57  Positive charged surface: 398.976  Negative charged surface: 192.594  Volume: 367.625
  Hydrophobic surface: 455.773  Hydrophilic surface: 135.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02355731
NCID-ZINC01733224