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CHEMBRIDGE-ZINC02876677

 MMsINC code: MMs00732119
Type: Tautomer
Formula: C18H25N5
SMILES:   n1c(NC2CCCC2)c2c(nc1N1CCN(CC1)C)cccc2
InChI:   InChI=1/C18H25N5/c1-22-10-12-23(13-11-22)18-20-16-9-5-4-8-15(16)17(21-18)19-14-6-2-3-7-14/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.433 g/mol  logS: -3.77394  SlogP: 2.7361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572425  Sterimol/B1: 3.0342  Sterimol/B2: 3.67834  Sterimol/B3: 3.92003
  Sterimol/B4: 9.10793  Sterimol/L: 15.3189 
 
 Surface and Volume Properties
  Accessible surface: 582.475  Positive charged surface: 461.108  Negative charged surface: 115.669  Volume: 319.375
  Hydrophobic surface: 536.107  Hydrophilic surface: 46.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00732118
CHEMBRIDGE-ZINC02876677