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CHEMBRIDGE-ZINC04868641

 MMsINC code: MMs00806581
Type: Ionized
Formula: C18H22NO+
SMILES:   O(CC[NH2+]CC=C)c1ccc(cc1)Cc1ccccc1
InChI:   InChI=1/C18H21NO/c1-2-12-19-13-14-20-18-10-8-17(9-11-18)15-16-6-4-3-5-7-16/h2-11,19H,1,12-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.38 g/mol  logS: -3.79042  SlogP: 2.40557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569339  Sterimol/B1: 3.18952  Sterimol/B2: 3.33406  Sterimol/B3: 4.79859
  Sterimol/B4: 4.84383  Sterimol/L: 18.4621 
 
 Surface and Volume Properties
  Accessible surface: 581.519  Positive charged surface: 392.537  Negative charged surface: 188.982  Volume: 299.5
  Hydrophobic surface: 496.255  Hydrophilic surface: 85.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00806580
CHEMBRIDGE-ZINC04868641