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PUBCHEM-ZINC05158327

 MMsINC code: MMs03214597
Type: Ionized
Formula: C16H21N2O+
SMILES:   OC(C(C)=C)C1c2c3c(CC1[NH2+]C)c[nH]c3ccc2
InChI:   InChI=1/C16H20N2O/c1-9(2)16(19)15-11-5-4-6-12-14(11)10(8-18-12)7-13(15)17-3/h4-6,8,13,15-19H,1,7H2,2-3H3/p+1/t13-,15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.357 g/mol  logS: -1.82143  SlogP: 1.30637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126991  Sterimol/B1: 2.11055  Sterimol/B2: 4.17614  Sterimol/B3: 4.7889
  Sterimol/B4: 7.3207  Sterimol/L: 11.6289 
 
 Surface and Volume Properties
  Accessible surface: 485.158  Positive charged surface: 344.383  Negative charged surface: 136.68  Volume: 269.25
  Hydrophobic surface: 344.459  Hydrophilic surface: 140.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03214596
PUBCHEM-ZINC05158327