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CHEMDIV-ZINC05118889

 MMsINC code: MMs00990024
Type: Neutral
Formula: C26H27N2O3+
SMILES:   [o+]1c2c(cc(C)c(NCC)c2)c(c2cc(C)c(NCC)cc12)-c1ccccc1C(O)=O
InChI:   InChI=1/C26H26N2O3/c1-5-27-21-13-23-19(11-15(21)3)25(17-9-7-8-10-18(17)26(29)30)20-12-16(4)22(28-6-2)14-24(20)31-23/h7-14,27-28H,5-6H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.513 g/mol  logS: -7.9152  SlogP: 6.71274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844314  Sterimol/B1: 2.57774  Sterimol/B2: 4.23055  Sterimol/B3: 5.32523
  Sterimol/B4: 11.9194  Sterimol/L: 16.0295 
 
 Surface and Volume Properties
  Accessible surface: 718.728  Positive charged surface: 484.394  Negative charged surface: 230.053  Volume: 411.125
  Hydrophobic surface: 560.235  Hydrophilic surface: 158.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00990025
CHEMDIV-ZINC05118889