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PUBCHEM-ZINC03783083

 MMsINC code: MMs03075991
Type: Ionized
Formula: C18H27N2O+
SMILES:   O(C)c1c2CC([NH+](CCC)CCC)Cc3c2c([nH]c3)cc1
InChI:   InChI=1/C18H26N2O/c1-4-8-20(9-5-2)14-10-13-12-19-16-6-7-17(21-3)15(11-14)18(13)16/h6-7,12,14,19H,4-5,8-11H2,1-3H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.427 g/mol  logS: -2.87552  SlogP: 2.34854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280338  Sterimol/B1: 2.14365  Sterimol/B2: 4.00179  Sterimol/B3: 6.68465
  Sterimol/B4: 7.813  Sterimol/L: 13.7363 
 
 Surface and Volume Properties
  Accessible surface: 575.997  Positive charged surface: 438.063  Negative charged surface: 132.748  Volume: 316.25
  Hydrophobic surface: 472.453  Hydrophilic surface: 103.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03075990
PUBCHEM-ZINC03783083