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PUBCHEM-ZINC04635702

 MMsINC code: MMs03143943
Type: Neutral
Formula: C14H20N4
SMILES:   n12CCN(c1nc1c2cccc1)CCNC(C)C
InChI:   InChI=1/C14H20N4/c1-11(2)15-7-8-17-9-10-18-13-6-4-3-5-12(13)16-14(17)18/h3-6,11,15H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.342 g/mol  logS: -2.79794  SlogP: 2.1207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735108  Sterimol/B1: 2.33739  Sterimol/B2: 4.40988  Sterimol/B3: 4.67145
  Sterimol/B4: 5.4931  Sterimol/L: 14.2831 
 
 Surface and Volume Properties
  Accessible surface: 503.376  Positive charged surface: 361.808  Negative charged surface: 141.568  Volume: 258
  Hydrophobic surface: 399.084  Hydrophilic surface: 104.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03143944
PUBCHEM-ZINC04635702