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PUBCHEM-ZINC06186895

 MMsINC code: MMs03587973
Type: Neutral
Formula: C14H24N4O3
SMILES:   O(C(=O)C(NC(=O)NCCCn1ccnc1)CC(C)C)C
InChI:   InChI=1/C14H24N4O3/c1-11(2)9-12(13(19)21-3)17-14(20)16-5-4-7-18-8-6-15-10-18/h6,8,10-12H,4-5,7,9H2,1-3H3,(H2,16,17,20)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.371 g/mol  logS: -2.06626  SlogP: 1.4265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0545342  Sterimol/B1: 2.05705  Sterimol/B2: 3.23986  Sterimol/B3: 4.84859
  Sterimol/B4: 7.99598  Sterimol/L: 16.8128 
 
 Surface and Volume Properties
  Accessible surface: 605.894  Positive charged surface: 470.196  Negative charged surface: 135.697  Volume: 298.125
  Hydrophobic surface: 438.332  Hydrophilic surface: 167.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.