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ENAMINE-ZINC03526161

 MMsINC code: MMs01491692
Type: Neutral
Formula: C14H19N5O4
SMILES:   O(C(=O)c1nccnc1N)CC(=O)NC(=O)NC1CCCCC1
InChI:   InChI=1/C14H19N5O4/c15-12-11(16-6-7-17-12)13(21)23-8-10(20)19-14(22)18-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H2,15,17)(H2,18,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.337 g/mol  logS: -1.30763  SlogP: 0.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022558  Sterimol/B1: 2.53007  Sterimol/B2: 2.81649  Sterimol/B3: 3.79464
  Sterimol/B4: 5.87488  Sterimol/L: 19.3976 
 
 Surface and Volume Properties
  Accessible surface: 581.178  Positive charged surface: 447.548  Negative charged surface: 133.63  Volume: 288
  Hydrophobic surface: 347.438  Hydrophilic surface: 233.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.