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CHEMDIV-ZINC04194846

 MMsINC code: MMs00932369
Type: Ionized
Formula: C17H23N2O2+
SMILES:   O(C(=O)C1[NH2+]C(c2[nH]c3c(c2C1)cccc3)C)CCCC
InChI:   InChI=1/C17H22N2O2/c1-3-4-9-21-17(20)15-10-13-12-7-5-6-8-14(12)19-16(13)11(2)18-15/h5-8,11,15,18-19H,3-4,9-10H2,1-2H3/p+1/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.383 g/mol  logS: -3.50726  SlogP: 2.15577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394983  Sterimol/B1: 2.86186  Sterimol/B2: 3.56076  Sterimol/B3: 4.53858
  Sterimol/B4: 7.15832  Sterimol/L: 16.9589 
 
 Surface and Volume Properties
  Accessible surface: 565.034  Positive charged surface: 399.493  Negative charged surface: 160.629  Volume: 295.5
  Hydrophobic surface: 441.397  Hydrophilic surface: 123.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00932368
CHEMDIV-ZINC04194846