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NCID-ZINC01728947

 MMsINC code: MMs02352170
Type: Neutral
Formula: C14H19NO
SMILES:   OC1c2c(CC1N1CCCCC1)cccc2
InChI:   InChI=1/C14H19NO/c16-14-12-7-3-2-6-11(12)10-13(14)15-8-4-1-5-9-15/h2-3,6-7,13-14,16H,1,4-5,8-10H2/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.312 g/mol  logS: -1.99181  SlogP: 2.22607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587736  Sterimol/B1: 2.88974  Sterimol/B2: 3.24361  Sterimol/B3: 3.34854
  Sterimol/B4: 4.6317  Sterimol/L: 13.7074 
 
 Surface and Volume Properties
  Accessible surface: 440.645  Positive charged surface: 322.138  Negative charged surface: 118.508  Volume: 229.625
  Hydrophobic surface: 405.828  Hydrophilic surface: 34.817
 
 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


MMs02352171
NCID-ZINC01728947