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PUBCHEM-ZINC06188118

 MMsINC code: MMs03589341
Type: Neutral
Formula: C13H20N4O3
SMILES:   OCC(NC(=O)c1[nH]cnc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C13H20N4O3/c18-7-11(17-12(19)10-6-14-8-15-10)13(20)16-9-4-2-1-3-5-9/h6,8-9,11,18H,1-5,7H2,(H,14,15)(H,16,20)(H,17,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.328 g/mol  logS: -1.72932  SlogP: -0.0507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640462  Sterimol/B1: 2.63085  Sterimol/B2: 3.67627  Sterimol/B3: 4.10175
  Sterimol/B4: 4.94433  Sterimol/L: 16.1986 
 
 Surface and Volume Properties
  Accessible surface: 533.907  Positive charged surface: 407.816  Negative charged surface: 126.091  Volume: 265.25
  Hydrophobic surface: 369.691  Hydrophilic surface: 164.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.