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NCID-ZINC01641591

 MMsINC code: MMs02283586
Type: Neutral
Formula: C14H19NO
SMILES:   O(C)c1ccc(cc1)C1CC(=CCC1N)C
InChI:   InChI=1/C14H19NO/c1-10-3-8-14(15)13(9-10)11-4-6-12(16-2)7-5-11/h3-7,13-14H,8-9,15H2,1-2H3/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -1.78511  SlogP: 2.8462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147031  Sterimol/B1: 2.21523  Sterimol/B2: 3.89739  Sterimol/B3: 4.00474
  Sterimol/B4: 5.81088  Sterimol/L: 14.282 
 
 Surface and Volume Properties
  Accessible surface: 450.959  Positive charged surface: 331.34  Negative charged surface: 119.619  Volume: 233.625
  Hydrophobic surface: 387.276  Hydrophilic surface: 63.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02283587
NCID-ZINC01641591