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NCID-ZINC01672008

 MMsINC code: MMs02308109
Type: Neutral
Formula: C16H17NO
SMILES:   O1CCNC(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H17NO/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-10,15-17H,11-12H2/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.318 g/mol  logS: -3.18476  SlogP: 3.2798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29138  Sterimol/B1: 2.519  Sterimol/B2: 3.38886  Sterimol/B3: 4.14082
  Sterimol/B4: 7.8777  Sterimol/L: 11.7364 
 
 Surface and Volume Properties
  Accessible surface: 443.189  Positive charged surface: 301.058  Negative charged surface: 142.131  Volume: 244.875
  Hydrophobic surface: 406.259  Hydrophilic surface: 36.93
 
 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: no related molecules available.