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NCID-ZINC01613131

 MMsINC code: MMs02263310
Type: Neutral
Formula: C14H21NO
SMILES:   OC1CCCCC1NC(C)c1ccccc1
InChI:   InChI=1/C14H21NO/c1-11(12-7-3-2-4-8-12)15-13-9-5-6-10-14(13)16/h2-4,7-8,11,13-16H,5-6,9-10H2,1H3/t11-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.20597  SlogP: 2.7362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202192  Sterimol/B1: 2.21879  Sterimol/B2: 2.39255  Sterimol/B3: 5.01026
  Sterimol/B4: 6.48047  Sterimol/L: 12.2734 
 
 Surface and Volume Properties
  Accessible surface: 457.51  Positive charged surface: 332.215  Negative charged surface: 125.295  Volume: 240.125
  Hydrophobic surface: 391.947  Hydrophilic surface: 65.563
 
 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


MMs02263311
NCID-ZINC01613131