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IBS-ZINC02326765

 MMsINC code: MMs01833221
Type: Neutral
Formula: C19H24N4O
SMILES:   O=C1N(CCCCC)C(=Nc2n(ncc12)-c1ccccc1)CCC
InChI:   InChI=1/C19H24N4O/c1-3-5-9-13-22-17(10-4-2)21-18-16(19(22)24)14-20-23(18)15-11-7-6-8-12-15/h6-8,11-12,14H,3-5,9-10,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.428 g/mol  logS: -4.8344  SlogP: 4.3484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533194  Sterimol/B1: 2.47225  Sterimol/B2: 4.07384  Sterimol/B3: 5.95467
  Sterimol/B4: 6.21408  Sterimol/L: 17.8852 
 
 Surface and Volume Properties
  Accessible surface: 613.185  Positive charged surface: 408.83  Negative charged surface: 204.356  Volume: 332.125
  Hydrophobic surface: 510.299  Hydrophilic surface: 102.886
 
 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.