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NCID-ZINC01641594

 MMsINC code: MMs02283592
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6982 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: 0.118587  Sterimol/B1: 2.16638  Sterimol/B2: 3.46969  Sterimol/B3: 4.08723
  Sterimol/B4: 5.87061  Sterimol/L: 14.6098 
 
 Surface and Volume Properties
  Accessible surface: 453.683  Positive charged surface: 334.789  Negative charged surface: 118.894  Volume: 233.25
  Hydrophobic surface: 389.412  Hydrophilic surface: 64.271
 
 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


MMs02283593
NCID-ZINC01641594