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PUBCHEM-ZINC06294602

 MMsINC code: MMs03662983
Type: Neutral
Formula: C14H24N4O3
SMILES:   O(C(=O)C(NC(=O)NCCCn1ccnc1)C(CC)C)C
InChI:   InChI=1/C14H24N4O3/c1-4-11(2)12(13(19)21-3)17-14(20)16-6-5-8-18-9-7-15-10-18/h7,9-12H,4-6,8H2,1-3H3,(H2,16,17,20)/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.371 g/mol  logS: -1.75281  SlogP: 1.4265  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0641983  Sterimol/B1: 2.20373  Sterimol/B2: 2.35774  Sterimol/B3: 5.2655
  Sterimol/B4: 6.76233  Sterimol/L: 18.1324 
 
 Surface and Volume Properties
  Accessible surface: 584.507  Positive charged surface: 456.319  Negative charged surface: 128.188  Volume: 297.5
  Hydrophobic surface: 425.214  Hydrophilic surface: 159.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.