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PUBCHEM-ZINC02002681

 MMsINC code: MMs02844487
Type: Ionized
Formula: C18H21N2O+
SMILES:   OC(C[NH2+]Cc1ccccc1)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C18H20N2O/c1-20-13-16(15-9-5-6-10-17(15)20)18(21)12-19-11-14-7-3-2-4-8-14/h2-10,13,18-19,21H,11-12H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.379 g/mol  logS: -2.85026  SlogP: 2.6964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380765  Sterimol/B1: 2.41273  Sterimol/B2: 2.9243  Sterimol/B3: 3.96753
  Sterimol/B4: 7.73455  Sterimol/L: 17.2586 
 
 Surface and Volume Properties
  Accessible surface: 565.022  Positive charged surface: 375.354  Negative charged surface: 184.733  Volume: 299.625
  Hydrophobic surface: 492.415  Hydrophilic surface: 72.607
 
 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:


MMs02844486
PUBCHEM-ZINC02002681