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PUBCHEM-ZINC05115432

 MMsINC code: MMs03203411
Type: Neutral
Formula: C18H21N5
SMILES:   [nH]1c2cc(N3CCN(CC3)C)ccc2nc1-c1ccc(N)cc1
InChI:   InChI=1/C18H21N5/c1-22-8-10-23(11-9-22)15-6-7-16-17(12-15)21-18(20-16)13-2-4-14(19)5-3-13/h2-7,12H,8-11,19H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.401 g/mol  logS: -4.18526  SlogP: 2.5639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117979  Sterimol/B1: 2.75677  Sterimol/B2: 3.13076  Sterimol/B3: 3.30459
  Sterimol/B4: 5.6139  Sterimol/L: 19.5874 
 
 Surface and Volume Properties
  Accessible surface: 565.625  Positive charged surface: 421.237  Negative charged surface: 144.388  Volume: 309.125
  Hydrophobic surface: 455.151  Hydrophilic surface: 110.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03203412
PUBCHEM-ZINC05115432