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NCID-ZINC06004830

 MMsINC code: MMs02515579
Type: Neutral
Formula: C16H20N2O
SMILES:   OC1C2N(CCCC2)CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C16H20N2O/c19-16-14-7-3-4-9-18(14)10-8-12-11-5-1-2-6-13(11)17-15(12)16/h1-2,5-6,14,16-17,19H,3-4,7-10H2/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.349 g/mol  logS: -2.43463  SlogP: 2.70737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961214  Sterimol/B1: 2.95926  Sterimol/B2: 3.28872  Sterimol/B3: 4.62058
  Sterimol/B4: 4.90877  Sterimol/L: 14.1703 
 
 Surface and Volume Properties
  Accessible surface: 469.06  Positive charged surface: 345.6  Negative charged surface: 118.74  Volume: 259.25
  Hydrophobic surface: 409.663  Hydrophilic surface: 59.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02515580
NCID-ZINC06004830