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PUBCHEM-ZINC01996759

 MMsINC code: MMs02839650
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(CCNC(CCC)C)C(=O)Nc1ccccc1
InChI:   InChI=1/C14H22N2O2/c1-3-7-12(2)15-10-11-18-14(17)16-13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3,(H,16,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -2.80214  SlogP: 3.0133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811415  Sterimol/B1: 2.24314  Sterimol/B2: 2.52862  Sterimol/B3: 4.8224
  Sterimol/B4: 6.1283  Sterimol/L: 17.2398 
 
 Surface and Volume Properties
  Accessible surface: 552.141  Positive charged surface: 386.857  Negative charged surface: 165.284  Volume: 267.875
  Hydrophobic surface: 441.637  Hydrophilic surface: 110.504
 
 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


MMs02839651
PUBCHEM-ZINC01996759