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NCID-ZINC01730924

 MMsINC code: MMs02353791
Type: Neutral
Formula: C16H19NO
SMILES:   OC(CN(C)C)c1c2c3c(CCc3ccc2)cc1
InChI:   InChI=1/C16H19NO/c1-17(2)10-15(18)13-9-8-12-7-6-11-4-3-5-14(13)16(11)12/h3-5,8-9,15,18H,6-7,10H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.334 g/mol  logS: -3.77747  SlogP: 2.62884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776105  Sterimol/B1: 2.18299  Sterimol/B2: 4.47716  Sterimol/B3: 4.69207
  Sterimol/B4: 5.44984  Sterimol/L: 13.696 
 
 Surface and Volume Properties
  Accessible surface: 467.893  Positive charged surface: 332.787  Negative charged surface: 125.16  Volume: 253.375
  Hydrophobic surface: 429.124  Hydrophilic surface: 38.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02353792
NCID-ZINC01730924