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PUBCHEM-ZINC03737310

 MMsINC code: MMs03064528
Type: Ionized
Formula: C26H27N2O+
SMILES:   O(C)c1ccc(cc1C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C)-c1ccccc1
InChI:   InChI=1/C26H26N2O/c1-16-13-17(2)24-20-11-12-27-25(26(20)28-22(24)14-16)21-15-19(9-10-23(21)29-3)18-7-5-4-6-8-18/h4-10,13-15,25,27-28H,11-12H2,1-3H3/p+1/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.515 g/mol  logS: -6.92018  SlogP: 4.76471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.276137  Sterimol/B1: 2.15934  Sterimol/B2: 4.99567  Sterimol/B3: 7.3469
  Sterimol/B4: 8.71246  Sterimol/L: 13.8055 
 
 Surface and Volume Properties
  Accessible surface: 687.939  Positive charged surface: 478.344  Negative charged surface: 201.154  Volume: 400
  Hydrophobic surface: 632.964  Hydrophilic surface: 54.975
 
 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: 0
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Parent related molecule:


MMs03064527
PUBCHEM-ZINC03737310