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PUBCHEM-ZINC03737535

 MMsINC code: MMs03064702
Type: Ionized
Formula: C19H21N2O+
SMILES:   O(C)c1cc(cc(c1)C)C1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C19H20N2O/c1-12-9-13(11-14(10-12)22-2)18-19-16(7-8-20-18)15-5-3-4-6-17(15)21-19/h3-6,9-11,18,20-21H,7-8H2,1-2H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.39 g/mol  logS: -4.01988  SlogP: 2.78929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17179  Sterimol/B1: 2.34133  Sterimol/B2: 4.71145  Sterimol/B3: 5.68549
  Sterimol/B4: 6.32945  Sterimol/L: 14.8316 
 
 Surface and Volume Properties
  Accessible surface: 557.316  Positive charged surface: 402.384  Negative charged surface: 149.529  Volume: 304.25
  Hydrophobic surface: 493.083  Hydrophilic surface: 64.233
 
 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:


MMs03064701
PUBCHEM-ZINC03737535