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PUBCHEM-ZINC02180643

 MMsINC code: MMs02882072
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(C)c1cc(ccc1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C14H22N2O2/c1-4-16(5-2)10-9-15-14(17)12-7-6-8-13(11-12)18-3/h6-8,11H,4-5,9-10H2,1-3H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -2.1337  SlogP: 1.7668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327001  Sterimol/B1: 2.28796  Sterimol/B2: 2.44363  Sterimol/B3: 4.33555
  Sterimol/B4: 6.21627  Sterimol/L: 17.1573 
 
 Surface and Volume Properties
  Accessible surface: 528.938  Positive charged surface: 385.099  Negative charged surface: 143.839  Volume: 266.75
  Hydrophobic surface: 430.144  Hydrophilic surface: 98.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02882073
PUBCHEM-ZINC02180643