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ASINEX-ZINC04256761

 MMsINC code: MMs00321970
Type: Neutral
Formula: C14H24N4O5
SMILES:   O=C1NC(CC1)C(=O)NC(C(=O)NC(CC(C)C)C(=O)N)CO
InChI:   InChI=1/C14H24N4O5/c1-7(2)5-9(12(15)21)17-14(23)10(6-19)18-13(22)8-3-4-11(20)16-8/h7-10,19H,3-6H2,1-2H3,(H2,15,21)(H,16,20)(H,17,23)(H,18,22)/t8-,9+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.369 g/mol  logS: -1.97622  SlogP: -2.2417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784222  Sterimol/B1: 2.02482  Sterimol/B2: 2.6383  Sterimol/B3: 5.16501
  Sterimol/B4: 6.91799  Sterimol/L: 16.7058 
 
 Surface and Volume Properties
  Accessible surface: 589.899  Positive charged surface: 407.669  Negative charged surface: 182.23  Volume: 305.5
  Hydrophobic surface: 278.058  Hydrophilic surface: 311.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.