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PUBCHEM-ZINC03638962

 MMsINC code: MMs03030596
Type: Neutral
Formula: C16H21NO2
SMILES:   O(C(=O)Cc1ccccc1)C1CC2N(C(C1)CC2)C
InChI:   InChI=1/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14+,15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.349 g/mol  logS: -2.83073  SlogP: 2.39747  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0912246  Sterimol/B1: 3.34199  Sterimol/B2: 3.54733  Sterimol/B3: 3.85125
  Sterimol/B4: 4.53941  Sterimol/L: 15.6769 
 
 Surface and Volume Properties
  Accessible surface: 508.169  Positive charged surface: 370.074  Negative charged surface: 138.094  Volume: 267.625
  Hydrophobic surface: 479.421  Hydrophilic surface: 28.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03030597
PUBCHEM-ZINC03638962