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PUBCHEM-ZINC05640118

 MMsINC code: MMs03332065
Type: Ionized
Formula: C19H24NO2+
SMILES:   O(C)c1ccc(cc1)C(C1[NH2+]CCCC1O)c1ccccc1
InChI:   InChI=1/C19H23NO2/c1-22-16-11-9-15(10-12-16)18(14-6-3-2-4-7-14)19-17(21)8-5-13-20-19/h2-4,6-7,9-12,17-21H,5,8,13H2,1H3/p+1/t17-,18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.406 g/mol  logS: -3.20514  SlogP: 1.9138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188621  Sterimol/B1: 3.43942  Sterimol/B2: 4.59211  Sterimol/B3: 4.8018
  Sterimol/B4: 8.04013  Sterimol/L: 14.5671 
 
 Surface and Volume Properties
  Accessible surface: 562.37  Positive charged surface: 410.596  Negative charged surface: 151.774  Volume: 313
  Hydrophobic surface: 494.759  Hydrophilic surface: 67.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03332064
PUBCHEM-ZINC05640118