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PUBCHEM-ZINC06757864

 MMsINC code: MMs03853368
Type: Neutral
Formula: C16H24N4O3
SMILES:   OC(=O)CCC(=O)Nc1cnc(N2CCN(CC2)CC)cc1C
InChI:   InChI=1/C16H24N4O3/c1-3-19-6-8-20(9-7-19)14-10-12(2)13(11-17-14)18-15(21)4-5-16(22)23/h10-11H,3-9H2,1-2H3,(H,18,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.393 g/mol  logS: -0.86159  SlogP: 1.33522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242968  Sterimol/B1: 2.43853  Sterimol/B2: 3.74653  Sterimol/B3: 4.35663
  Sterimol/B4: 5.66306  Sterimol/L: 20.3807 
 
 Surface and Volume Properties
  Accessible surface: 597.341  Positive charged surface: 460.629  Negative charged surface: 136.711  Volume: 312.125
  Hydrophobic surface: 420.168  Hydrophilic surface: 177.173
 
 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.