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COMGENEX-ZINC04919699

 MMsINC code: MMs01168809
Type: Neutral
Formula: C18H28N4O
SMILES:   O=C(N1Cc2c(nc(nc2N2CCC(CC2)C)C)CC1)CCC
InChI:   InChI=1/C18H28N4O/c1-4-5-17(23)22-11-8-16-15(12-22)18(20-14(3)19-16)21-9-6-13(2)7-10-21/h13H,4-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.449 g/mol  logS: -2.88935  SlogP: 2.97249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784514  Sterimol/B1: 3.05298  Sterimol/B2: 3.48851  Sterimol/B3: 4.31026
  Sterimol/B4: 8.60208  Sterimol/L: 15.9469 
 
 Surface and Volume Properties
  Accessible surface: 607.32  Positive charged surface: 477.806  Negative charged surface: 129.514  Volume: 328.125
  Hydrophobic surface: 497.446  Hydrophilic surface: 109.874
 
 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: no related molecules available.