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PUBCHEM-ZINC01996128

 MMsINC code: MMs02839234
Type: Neutral
Formula: C14H20N2O2
SMILES:   O(C(=O)c1cc(N)ccc1)CCC1NCCCC1
InChI:   InChI=1/C14H20N2O2/c15-12-5-3-4-11(10-12)14(17)18-9-7-13-6-1-2-8-16-13/h3-5,10,13,16H,1-2,6-9,15H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.326 g/mol  logS: -2.21035  SlogP: 1.9578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269272  Sterimol/B1: 2.53051  Sterimol/B2: 2.63456  Sterimol/B3: 3.38448
  Sterimol/B4: 5.46812  Sterimol/L: 17.0146 
 
 Surface and Volume Properties
  Accessible surface: 509.655  Positive charged surface: 375.559  Negative charged surface: 134.096  Volume: 253.125
  Hydrophobic surface: 398.353  Hydrophilic surface: 111.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02839235
PUBCHEM-ZINC01996128