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COMGENEX-ZINC04924058

 MMsINC code: MMs01169527
Type: Neutral
Formula: C24H31N2O3+
SMILES:   O(C)c1cc(ccc1)Cn1cccc1C[NH+](CC(O)c1ccccc1)CCOC
InChI:   InChI=1/C24H30N2O3/c1-28-15-14-25(19-24(27)21-9-4-3-5-10-21)18-22-11-7-13-26(22)17-20-8-6-12-23(16-20)29-2/h3-13,16,24,27H,14-15,17-19H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.523 g/mol  logS: -3.24837  SlogP: 2.9382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353119  Sterimol/B1: 2.44478  Sterimol/B2: 3.39892  Sterimol/B3: 7.55902
  Sterimol/B4: 7.85268  Sterimol/L: 14.9971 
 
 Surface and Volume Properties
  Accessible surface: 652.041  Positive charged surface: 453.471  Negative charged surface: 198.57  Volume: 415.625
  Hydrophobic surface: 591.533  Hydrophilic surface: 60.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01169528
COMGENEX-ZINC04924058