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PUBCHEM-ZINC04673434

 MMsINC code: MMs03151944
Type: Ionized
Formula: C25H27N2O+
SMILES:   O=C(NC(c1ccccc1)c1ccccc1)C([NH+]1CCCC1)c1ccccc1
InChI:   InChI=1/C25H26N2O/c28-25(24(27-18-10-11-19-27)22-16-8-3-9-17-22)26-23(20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-9,12-17,23-24H,10-11,18-19H2,(H,26,28)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.504 g/mol  logS: -5.49269  SlogP: 3.5032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139293  Sterimol/B1: 2.48308  Sterimol/B2: 3.80815  Sterimol/B3: 4.1105
  Sterimol/B4: 10.723  Sterimol/L: 13.7792 
 
 Surface and Volume Properties
  Accessible surface: 672.824  Positive charged surface: 428.516  Negative charged surface: 244.307  Volume: 395.875
  Hydrophobic surface: 637.472  Hydrophilic surface: 35.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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MMs03151943
PUBCHEM-ZINC04673434