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ENAMINE-ZINC03440214

 MMsINC code: MMs01443555
Type: Ionized
Formula: C25H30NO2+
SMILES:   O(CC(O)C[NH2+]C(CCC)c1ccccc1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H29NO2/c1-2-9-25(22-12-7-4-8-13-22)26-18-23(27)19-28-24-16-14-21(15-17-24)20-10-5-3-6-11-20/h3-8,10-17,23,25-27H,2,9,18-19H2,1H3/p+1/t23-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.52 g/mol  logS: -6.21375  SlogP: 4.2936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296103  Sterimol/B1: 2.21496  Sterimol/B2: 3.66236  Sterimol/B3: 3.68119
  Sterimol/B4: 8.83364  Sterimol/L: 21.7748 
 
 Surface and Volume Properties
  Accessible surface: 743.852  Positive charged surface: 480.825  Negative charged surface: 258.453  Volume: 404.5
  Hydrophobic surface: 667.579  Hydrophilic surface: 76.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs01443554
ENAMINE-ZINC03440214