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PUBCHEM-ZINC05988427

 MMsINC code: MMs03479381
Type: Ionized
Formula: C17H25N4+
SMILES:   [NH+]1(CCN(CC1)C)Cc1cn[nH]c1-c1cc(C)c(cc1)C
InChI:   InChI=1/C17H24N4/c1-13-4-5-15(10-14(13)2)17-16(11-18-19-17)12-21-8-6-20(3)7-9-21/h4-5,10-11H,6-9,12H2,1-3H3,(H,18,19)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.415 g/mol  logS: -3.05773  SlogP: 1.29024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28488  Sterimol/B1: 3.17404  Sterimol/B2: 3.19995  Sterimol/B3: 5.28647
  Sterimol/B4: 8.58693  Sterimol/L: 11.7049 
 
 Surface and Volume Properties
  Accessible surface: 540.509  Positive charged surface: 433.261  Negative charged surface: 107.248  Volume: 307
  Hydrophobic surface: 462.274  Hydrophilic surface: 78.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03479380
PUBCHEM-ZINC05988427