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PUBCHEM-ZINC03628949

 MMsINC code: MMs03026846
Type: Neutral
Formula: C20H29N3O
SMILES:   O=C(N(CCCC)CCN(CC)CC)c1nc2c(cc1)cccc2
InChI:   InChI=1/C20H29N3O/c1-4-7-14-23(16-15-22(5-2)6-3)20(24)19-13-12-17-10-8-9-11-18(17)21-19/h8-13H,4-7,14-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.472 g/mol  logS: -3.76299  SlogP: 3.8189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901386  Sterimol/B1: 2.2856  Sterimol/B2: 2.68426  Sterimol/B3: 5.7138
  Sterimol/B4: 9.14506  Sterimol/L: 17.053 
 
 Surface and Volume Properties
  Accessible surface: 614.828  Positive charged surface: 419.89  Negative charged surface: 190.294  Volume: 351.375
  Hydrophobic surface: 509.548  Hydrophilic surface: 105.28
 
 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


MMs03026847
PUBCHEM-ZINC03628949