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PUBCHEM-ZINC06693645

 MMsINC code: MMs03841467
Type: Neutral
Formula: C13H22N4O3
SMILES:   OCC(NC(=O)c1[nH]cnc1)C(=O)N(CCC)CCC
InChI:   InChI=1/C13H22N4O3/c1-3-5-17(6-4-2)13(20)11(8-18)16-12(19)10-7-14-9-15-10/h7,9,11,18H,3-6,8H2,1-2H3,(H,14,15)(H,16,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.344 g/mol  logS: -1.21015  SlogP: 0.149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123182  Sterimol/B1: 2.14291  Sterimol/B2: 2.77286  Sterimol/B3: 5.27132
  Sterimol/B4: 8.43351  Sterimol/L: 14.9933 
 
 Surface and Volume Properties
  Accessible surface: 546.907  Positive charged surface: 411.22  Negative charged surface: 135.687  Volume: 277
  Hydrophobic surface: 352.995  Hydrophilic surface: 193.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.