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PUBCHEM-ZINC05720809

 MMsINC code: MMs03358472
Type: Neutral
Formula: C18H26N4
SMILES:   n1c(nc2c(cccc2)c1N1CC(CCC1)C)CCN(C)C
InChI:   InChI=1/C18H26N4/c1-14-7-6-11-22(13-14)18-15-8-4-5-9-16(15)19-17(20-18)10-12-21(2)3/h4-5,8-9,14H,6-7,10-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.434 g/mol  logS: -3.09375  SlogP: 2.97017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124748  Sterimol/B1: 2.25247  Sterimol/B2: 2.47292  Sterimol/B3: 5.85865
  Sterimol/B4: 10.0467  Sterimol/L: 14.2824 
 
 Surface and Volume Properties
  Accessible surface: 587.08  Positive charged surface: 464.727  Negative charged surface: 118.091  Volume: 318.625
  Hydrophobic surface: 533.347  Hydrophilic surface: 53.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03358473
PUBCHEM-ZINC05720809