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NCID-ZINC01594848

 MMsINC code: MMs02249183
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)=85.3714 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: 0.0477239  Sterimol/B1: 2.70398  Sterimol/B2: 2.93359  Sterimol/B3: 3.46147
  Sterimol/B4: 5.91235  Sterimol/L: 14.2032 
 
 Surface and Volume Properties
  Accessible surface: 456.337  Positive charged surface: 319.357  Negative charged surface: 126.55  Volume: 251.625
  Hydrophobic surface: 420.146  Hydrophilic surface: 36.191
 
 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


MMs02249184
NCID-ZINC01594848