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PUBCHEM-ZINC03696045

 MMsINC code: MMs03046084
Type: Ionized
Formula: C26H30NO2+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C([NH2+]CC2)c1ccc(OCC)cc1CC
InChI:   InChI=1/C26H29NO2/c1-3-20-16-22(28-4-2)10-12-24(20)26-25-13-11-23(17-21(25)14-15-27-26)29-18-19-8-6-5-7-9-19/h5-13,16-17,26-27H,3-4,14-15,18H2,1-2H3/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.531 g/mol  logS: -6.23777  SlogP: 4.79744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983288  Sterimol/B1: 2.19086  Sterimol/B2: 4.12455  Sterimol/B3: 7.61875
  Sterimol/B4: 8.19391  Sterimol/L: 20.3798 
 
 Surface and Volume Properties
  Accessible surface: 724.651  Positive charged surface: 499.194  Negative charged surface: 225.457  Volume: 415.25
  Hydrophobic surface: 636.486  Hydrophilic surface: 88.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03046083
PUBCHEM-ZINC03696045