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CHEMBRIDGE-ZINC02178084

 MMsINC code: MMs00703502
Type: Ionized
Formula: C18H24NO2+
SMILES:   O(Cc1ccccc1)c1ccc(cc1)C[NH2+]CCCCO
InChI:   InChI=1/C18H23NO2/c20-13-5-4-12-19-14-16-8-10-18(11-9-16)21-15-17-6-2-1-3-7-17/h1-3,6-11,19-20H,4-5,12-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.395 g/mol  logS: -3.12027  SlogP: 2.6343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319594  Sterimol/B1: 3.41391  Sterimol/B2: 3.55914  Sterimol/B3: 3.683
  Sterimol/B4: 5.13261  Sterimol/L: 21.1639 
 
 Surface and Volume Properties
  Accessible surface: 605.683  Positive charged surface: 424.131  Negative charged surface: 181.552  Volume: 310
  Hydrophobic surface: 516.81  Hydrophilic surface: 88.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00703501
CHEMBRIDGE-ZINC02178084