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PUBCHEM-ZINC03638547

 MMsINC code: MMs03030485
Type: Ionized
Formula: C18H19N2O+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccccc1
InChI:   InChI=1/C18H18N2O/c1-21-13-7-8-16-15(11-13)14-9-10-19-17(18(14)20-16)12-5-3-2-4-6-12/h2-8,11,17,19-20H,9-10H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.363 g/mol  logS: -3.54596  SlogP: 2.48087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743064  Sterimol/B1: 3.65914  Sterimol/B2: 3.73103  Sterimol/B3: 3.76409
  Sterimol/B4: 6.29175  Sterimol/L: 15.9611 
 
 Surface and Volume Properties
  Accessible surface: 531.529  Positive charged surface: 378.511  Negative charged surface: 146.611  Volume: 283.625
  Hydrophobic surface: 466.525  Hydrophilic surface: 65.004
 
 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:


MMs03030484
PUBCHEM-ZINC03638547