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IBS-ZINC06759157

 MMsINC code: MMs01969313
Type: Tautomer
Formula: C21H27N5
SMILES:   n1cnc2n(CCc3ccccc3)c(C)c(c2c1N1CCN(CC1)C)C
InChI:   InChI=1/C21H27N5/c1-16-17(2)26(10-9-18-7-5-4-6-8-18)21-19(16)20(22-15-23-21)25-13-11-24(3)12-14-25/h4-8,15H,9-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.482 g/mol  logS: -4.29734  SlogP: 3.30901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405237  Sterimol/B1: 2.70607  Sterimol/B2: 3.58418  Sterimol/B3: 3.80338
  Sterimol/B4: 7.7229  Sterimol/L: 19.71 
 
 Surface and Volume Properties
  Accessible surface: 630.915  Positive charged surface: 481.739  Negative charged surface: 146.071  Volume: 365.375
  Hydrophobic surface: 566.832  Hydrophilic surface: 64.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01969312
IBS-ZINC06759157