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PUBCHEM-ZINC02548463

 MMsINC code: MMs02899266
Type: Neutral
Formula: C17H26N4
SMILES:   n1c(nc2c(cccc2)c1N(CCCC)C)CCN(C)C
InChI:   InChI=1/C17H26N4/c1-5-6-12-21(4)17-14-9-7-8-10-15(14)18-16(19-17)11-13-20(2)3/h7-10H,5-6,11-13H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.423 g/mol  logS: -3.18203  SlogP: 2.97017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125482  Sterimol/B1: 2.35037  Sterimol/B2: 2.65387  Sterimol/B3: 5.17592
  Sterimol/B4: 10.5684  Sterimol/L: 14.7619 
 
 Surface and Volume Properties
  Accessible surface: 593.628  Positive charged surface: 475.262  Negative charged surface: 114.063  Volume: 313
  Hydrophobic surface: 544.05  Hydrophilic surface: 49.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02899267
PUBCHEM-ZINC02548463