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NCID-ZINC05955846

 MMsINC code: MMs02513245
Type: Neutral
Formula: C19H27NO2
SMILES:   O(C)c1cc2C3N(CCC4C3CCCC4)CCc2cc1OC
InChI:   InChI=1/C19H27NO2/c1-21-17-11-14-8-10-20-9-7-13-5-3-4-6-15(13)19(20)16(14)12-18(17)22-2/h11-13,15,19H,3-10H2,1-2H3/t13-,15+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.43 g/mol  logS: -3.9405  SlogP: 3.90857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191177  Sterimol/B1: 2.82848  Sterimol/B2: 4.86974  Sterimol/B3: 5.45427
  Sterimol/B4: 6.06449  Sterimol/L: 13.9631 
 
 Surface and Volume Properties
  Accessible surface: 533.815  Positive charged surface: 458.802  Negative charged surface: 75.013  Volume: 310.25
  Hydrophobic surface: 516.738  Hydrophilic surface: 17.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02513246
NCID-ZINC05955846