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ENAMINE-ZINC05559852

 MMsINC code: MMs01622934
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(CC(O)C[NH+]1CCCCC1C)c1cc(ccc1C(C)C)C
InChI:   InChI=1/C19H31NO2/c1-14(2)18-9-8-15(3)11-19(18)22-13-17(21)12-20-10-6-5-7-16(20)4/h8-9,11,14,16-17,21H,5-7,10,12-13H2,1-4H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -3.85241  SlogP: 2.31542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879486  Sterimol/B1: 2.27744  Sterimol/B2: 3.20429  Sterimol/B3: 4.45572
  Sterimol/B4: 8.29869  Sterimol/L: 16.1304 
 
 Surface and Volume Properties
  Accessible surface: 607.008  Positive charged surface: 461.545  Negative charged surface: 145.462  Volume: 341.125
  Hydrophobic surface: 521.725  Hydrophilic surface: 85.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01622933
ENAMINE-ZINC05559852