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PUBCHEM-ZINC05644785

 MMsINC code: MMs03333439
Type: Neutral
Formula: C18H20N4O2
SMILES:   O(C(=O)c1cnc2n(ncc2c1NCCc1ccccc1)C)CC
InChI:   InChI=1/C18H20N4O2/c1-3-24-18(23)15-11-20-17-14(12-21-22(17)2)16(15)19-10-9-13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -3.8753  SlogP: 3.15877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931261  Sterimol/B1: 2.50748  Sterimol/B2: 3.05266  Sterimol/B3: 4.09925
  Sterimol/B4: 11.8319  Sterimol/L: 14.5303 
 
 Surface and Volume Properties
  Accessible surface: 607.139  Positive charged surface: 442.454  Negative charged surface: 160.217  Volume: 317.125
  Hydrophobic surface: 514.329  Hydrophilic surface: 92.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.