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NCID-ZINC01594850

 MMsINC code: MMs02249187
Type: Neutral
Formula: C16H19NO
SMILES:   OC1c2c(CCC1N(C)C)c1c(cc2)cccc1
InChI:   InChI=1/C16H19NO/c1-17(2)15-10-9-13-12-6-4-3-5-11(12)7-8-14(13)16(15)18/h3-8,15-16,18H,9-10H2,1-2H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.1234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.31731  SlogP: 2.84507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636639  Sterimol/B1: 1.969  Sterimol/B2: 4.33702  Sterimol/B3: 4.54206
  Sterimol/B4: 4.6155  Sterimol/L: 14.2546 
 
 Surface and Volume Properties
  Accessible surface: 457.396  Positive charged surface: 313.911  Negative charged surface: 132.871  Volume: 250.25
  Hydrophobic surface: 417.063  Hydrophilic surface: 40.333
 
 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


MMs02249188
NCID-ZINC01594850