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ANALYTICONDISCOVERY-ZINC04236480

 MMsINC code: MMs00032331
Type: Ionized
Formula: C26H26N3O4+
SMILES:   O1C2C(OCC2OC(=O)Nc2c3c(ccc2)cccc3)C([NH2+]Cc2c3c([nH]c2)cccc
3)C1
InChI:   InChI=1/C26H25N3O4/c30-26(29-21-11-5-7-16-6-1-2-8-18(16)21)33-23-15-32-24-22(14-31-25(23)24)28-13-17-12-27-20-10-4-3-9-19(17)20/h1-12,22-25,27-28H,13-15H2,(H,29,30)/p+1/t22-,23+,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.511 g/mol  logS: -5.92498  SlogP: 3.4344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253223  Sterimol/B1: 2.76935  Sterimol/B2: 2.9807  Sterimol/B3: 4.6376
  Sterimol/B4: 7.42951  Sterimol/L: 22.9225 
 
 Surface and Volume Properties
  Accessible surface: 749.697  Positive charged surface: 468.477  Negative charged surface: 265.242  Volume: 424
  Hydrophobic surface: 612.548  Hydrophilic surface: 137.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs00032330
ANALYTICONDISCOVERY-ZINC04236480