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PUBCHEM-ZINC03360653

 MMsINC code: MMs03012378
Type: Ionized
Formula: C17H23N2O2+
SMILES:   O(CC(O)C[NH2+]Cc1cccnc1)c1cc(ccc1)CC
InChI:   InChI=1/C17H22N2O2/c1-2-14-5-3-7-17(9-14)21-13-16(20)12-19-11-15-6-4-8-18-10-15/h3-10,16,19-20H,2,11-13H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -2.47417  SlogP: 1.41367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343324  Sterimol/B1: 2.25716  Sterimol/B2: 2.76665  Sterimol/B3: 4.43015
  Sterimol/B4: 6.47997  Sterimol/L: 19.2119 
 
 Surface and Volume Properties
  Accessible surface: 592.105  Positive charged surface: 435.663  Negative charged surface: 156.443  Volume: 304.75
  Hydrophobic surface: 489.451  Hydrophilic surface: 102.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03012377
PUBCHEM-ZINC03360653