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NCID-ZINC01667037

 MMsINC code: MMs02303158
Type: Ionized
Formula: C18H24NO+
SMILES:   OCC([NH2+]C(Cc1ccccc1)c1ccc(cc1)C)C
InChI:   InChI=1/C18H23NO/c1-14-8-10-17(11-9-14)18(19-15(2)13-20)12-16-6-4-3-5-7-16/h3-11,15,18-20H,12-13H2,1-2H3/p+1/t15-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.396 g/mol  logS: -3.52895  SlogP: 2.31849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162338  Sterimol/B1: 2.90246  Sterimol/B2: 3.5004  Sterimol/B3: 3.98614
  Sterimol/B4: 6.80644  Sterimol/L: 15.3531 
 
 Surface and Volume Properties
  Accessible surface: 542.394  Positive charged surface: 367.544  Negative charged surface: 174.849  Volume: 302.125
  Hydrophobic surface: 481.322  Hydrophilic surface: 61.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02303157
NCID-ZINC01667037