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PUBCHEM-ZINC05642009

 MMsINC code: MMs03332616
Type: Neutral
Formula: C18H26N4
SMILES:   n1c(nc2c(cccc2)c1N1CCC(CC1)C)CCN(C)C
InChI:   InChI=1/C18H26N4/c1-14-8-12-22(13-9-14)18-15-6-4-5-7-16(15)19-17(20-18)10-11-21(2)3/h4-7,14H,8-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.434 g/mol  logS: -3.4072  SlogP: 2.97017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085928  Sterimol/B1: 2.23225  Sterimol/B2: 3.39867  Sterimol/B3: 3.72182
  Sterimol/B4: 9.77449  Sterimol/L: 15.3266 
 
 Surface and Volume Properties
  Accessible surface: 584.465  Positive charged surface: 465.252  Negative charged surface: 115.518  Volume: 320.875
  Hydrophobic surface: 527.294  Hydrophilic surface: 57.171
 
 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


MMs03332617
PUBCHEM-ZINC05642009