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NCID-ZINC01864279

 MMsINC code: MMs02374704
Type: Tautomer
Formula: C18H25N5
SMILES:   [nH]1c2c(c3c1cccc3)c(nnc2C)NCCCN(CC)CC
InChI:   InChI=1/C18H25N5/c1-4-23(5-2)12-8-11-19-18-16-14-9-6-7-10-15(14)20-17(16)13(3)21-22-18/h6-7,9-10,20H,4-5,8,11-12H2,1-3H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.433 g/mol  logS: -3.43133  SlogP: 3.56332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424702  Sterimol/B1: 2.59754  Sterimol/B2: 3.99886  Sterimol/B3: 4.83623
  Sterimol/B4: 7.55535  Sterimol/L: 15.9369 
 
 Surface and Volume Properties
  Accessible surface: 607.361  Positive charged surface: 405.847  Negative charged surface: 189.797  Volume: 325
  Hydrophobic surface: 497.752  Hydrophilic surface: 109.609
 
 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:


MMs02374703
NCID-ZINC01864279