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NCID-ZINC02022224

 MMsINC code: MMs02377623
Type: Neutral
Formula: C17H20N2O
SMILES:   OC(CCN(C)C)c1cc2[nH]c3c(c2cc1)cccc3
InChI:   InChI=1/C17H20N2O/c1-19(2)10-9-17(20)12-7-8-14-13-5-3-4-6-15(13)18-16(14)11-12/h3-8,11,17-18,20H,9-10H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.36 g/mol  logS: -3.39214  SlogP: 3.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489742  Sterimol/B1: 2.37371  Sterimol/B2: 2.45532  Sterimol/B3: 4.62108
  Sterimol/B4: 5.73185  Sterimol/L: 17.1409 
 
 Surface and Volume Properties
  Accessible surface: 527.106  Positive charged surface: 360.095  Negative charged surface: 155.948  Volume: 278.125
  Hydrophobic surface: 465.468  Hydrophilic surface: 61.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02377624
NCID-ZINC02022224