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PUBCHEM-ZINC02019186

 MMsINC code: MMs02854850
Type: Ionized
Formula: C26H31N2O2+
SMILES:   O(CC[NH+](CC)CC)c1ccc(cc1)C(=O)C(Nc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H30N2O2/c1-3-28(4-2)19-20-30-24-17-15-22(16-18-24)26(29)25(21-11-7-5-8-12-21)27-23-13-9-6-10-14-23/h5-18,25,27H,3-4,19-20H2,1-2H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.546 g/mol  logS: -5.62679  SlogP: 4.1217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757109  Sterimol/B1: 3.67435  Sterimol/B2: 4.4282  Sterimol/B3: 4.4527
  Sterimol/B4: 6.40792  Sterimol/L: 20.1049 
 
 Surface and Volume Properties
  Accessible surface: 751.414  Positive charged surface: 486.929  Negative charged surface: 264.485  Volume: 431.75
  Hydrophobic surface: 657.316  Hydrophilic surface: 94.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02854849
PUBCHEM-ZINC02019186