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NCID-ZINC01613139

 MMsINC code: MMs02263321
Type: Neutral
Formula: C13H19NO
SMILES:   OC1CCCC1NC(C)c1ccccc1
InChI:   InChI=1/C13H19NO/c1-10(11-6-3-2-4-7-11)14-12-8-5-9-13(12)15/h2-4,6-7,10,12-15H,5,8-9H2,1H3/t10-,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.301 g/mol  logS: -2.0042  SlogP: 2.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109465  Sterimol/B1: 2.2598  Sterimol/B2: 2.48962  Sterimol/B3: 4.15722
  Sterimol/B4: 6.32055  Sterimol/L: 13.1945 
 
 Surface and Volume Properties
  Accessible surface: 444.412  Positive charged surface: 305.554  Negative charged surface: 138.858  Volume: 224.25
  Hydrophobic surface: 376.698  Hydrophilic surface: 67.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02263322
NCID-ZINC01613139