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PUBCHEM-ZINC04455642

 MMsINC code: MMs03121773
Type: Neutral
Formula: C16H24N4O2
SMILES:   OCCN1CCN(CC1)c1ncccc1C(=O)N1CCCC1
InChI:   InChI=1/C16H24N4O2/c21-13-12-18-8-10-19(11-9-18)15-14(4-3-5-17-15)16(22)20-6-1-2-7-20/h3-5,21H,1-2,6-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -0.80212  SlogP: 0.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991664  Sterimol/B1: 2.77947  Sterimol/B2: 3.26399  Sterimol/B3: 3.9602
  Sterimol/B4: 8.31025  Sterimol/L: 15.091 
 
 Surface and Volume Properties
  Accessible surface: 560.425  Positive charged surface: 474.843  Negative charged surface: 85.5819  Volume: 303.875
  Hydrophobic surface: 472.734  Hydrophilic surface: 87.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03121774
PUBCHEM-ZINC04455642