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PUBCHEM-ZINC01854839

 MMsINC code: MMs02827789
Type: Neutral
Formula: C14H22N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)C(CNC(CC)C)C
InChI:   InChI=1/C14H22N2O2/c1-4-10(2)16-9-11(3)18-14(17)12-5-7-13(15)8-6-12/h5-8,10-11,16H,4,9,15H2,1-3H3/t10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.342 g/mol  logS: -2.43783  SlogP: 2.2022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791105  Sterimol/B1: 2.5257  Sterimol/B2: 3.08918  Sterimol/B3: 3.8226
  Sterimol/B4: 8.18724  Sterimol/L: 15.1127 
 
 Surface and Volume Properties
  Accessible surface: 521.789  Positive charged surface: 356.367  Negative charged surface: 165.421  Volume: 264.375
  Hydrophobic surface: 364.2  Hydrophilic surface: 157.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02827790
PUBCHEM-ZINC01854839