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NCID-ZINC01657510

 MMsINC code: MMs02295602
Type: Neutral
Formula: C16H22N2O2
SMILES:   OC(C1CCCN(C1)CCO)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C16H22N2O2/c19-9-8-18-7-3-5-13(11-18)16(20)15-10-12-4-1-2-6-14(12)17-15/h1-2,4,6,10,13,16-17,19-20H,3,5,7-9,11H2/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -1.92278  SlogP: 2.0011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829097  Sterimol/B1: 2.86709  Sterimol/B2: 3.30937  Sterimol/B3: 5.00235
  Sterimol/B4: 5.30113  Sterimol/L: 15.6336 
 
 Surface and Volume Properties
  Accessible surface: 525.417  Positive charged surface: 370.202  Negative charged surface: 149.222  Volume: 279.75
  Hydrophobic surface: 425.568  Hydrophilic surface: 99.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02295603
NCID-ZINC01657510