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PUBCHEM-ZINC03736403

 MMsINC code: MMs03063888
Type: Ionized
Formula: C19H21N2O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(ccc1)C
InChI:   InChI=1/C19H20N2O/c1-12-4-3-5-13(10-12)18-19-15(8-9-20-18)16-11-14(22-2)6-7-17(16)21-19/h3-7,10-11,18,20-21H,8-9H2,1-2H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3918 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: 0.0714099  Sterimol/B1: 2.24701  Sterimol/B2: 2.86349  Sterimol/B3: 5.35711
  Sterimol/B4: 7.28674  Sterimol/L: 17.3345 
 
 Surface and Volume Properties
  Accessible surface: 561.599  Positive charged surface: 405.052  Negative charged surface: 150.187  Volume: 302.875
  Hydrophobic surface: 496.964  Hydrophilic surface: 64.635
 
 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:


MMs03063887
PUBCHEM-ZINC03736403