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NCID-ZINC05842034

 MMsINC code: MMs02505832
Type: Ionized
Formula: C28H38N4O4+2
SMILES:   O=C1c2c(ccc(NC(=O)CC[NH+](CC)CC)c2)C(=O)c2c1ccc(NC(=O)CC[NH+
](CC)CC)c2
InChI:   InChI=1/C28H36N4O4/c1-5-31(6-2)15-13-25(33)29-19-9-11-21-23(17-19)27(35)22-12-10-20(18-24(22)28(21)36)30-26(34)14-16-32(7-3)8-4/h9-12,17-18H,5-8,13-16H2,1-4H3,(H,29,33)(H,30,34)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.636 g/mol  logS: -5.10886  SlogP: 0.9686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173346  Sterimol/B1: 3.06554  Sterimol/B2: 3.39714  Sterimol/B3: 5.14201
  Sterimol/B4: 6.2928  Sterimol/L: 27.6864 
 
 Surface and Volume Properties
  Accessible surface: 869.563  Positive charged surface: 603.326  Negative charged surface: 266.237  Volume: 503.875
  Hydrophobic surface: 589.201  Hydrophilic surface: 280.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs02505831
NCID-ZINC05842034