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COMGENEX-ZINC06682702

 MMsINC code: MMs01180850
Type: Ionized
Formula: C24H29N2O5+
SMILES:   O1CCOc2c1cc(cc2)CN(C(=O)Cc1cc2OCOc2cc1)CC[NH+]1CCCC1
InChI:   InChI=1/C24H28N2O5/c27-24(15-18-3-5-21-23(13-18)31-17-30-21)26(10-9-25-7-1-2-8-25)16-19-4-6-20-22(14-19)29-12-11-28-20/h3-6,13-14H,1-2,7-12,15-17H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.505 g/mol  logS: -3.88497  SlogP: 1.70287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793067  Sterimol/B1: 3.26752  Sterimol/B2: 3.42045  Sterimol/B3: 4.0927
  Sterimol/B4: 12.445  Sterimol/L: 16.7911 
 
 Surface and Volume Properties
  Accessible surface: 723.227  Positive charged surface: 543.332  Negative charged surface: 179.895  Volume: 413.375
  Hydrophobic surface: 594.243  Hydrophilic surface: 128.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01180849
COMGENEX-ZINC06682702