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PUBCHEM-ZINC05701746

 MMsINC code: MMs03353623
Type: Ionized
Formula: C24H31N5O2+2
SMILES:   O=C(N1CC[NH+](CC1)CCc1[n+](c2c([nH]1)cc(NC(=O)CC)cc2)C)c1ccc
cc1
InChI:   InChI=1/C24H29N5O2/c1-3-23(30)25-19-9-10-21-20(17-19)26-22(27(21)2)11-12-28-13-15-29(16-14-28)24(31)18-7-5-4-6-8-18/h4-10,17H,3,11-16H2,1-2H3,(H,25,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.545 g/mol  logS: -3.80909  SlogP: 1.28347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362419  Sterimol/B1: 2.33365  Sterimol/B2: 4.03877  Sterimol/B3: 4.65046
  Sterimol/B4: 8.18933  Sterimol/L: 23.6296 
 
 Surface and Volume Properties
  Accessible surface: 758.623  Positive charged surface: 551.831  Negative charged surface: 206.792  Volume: 425.375
  Hydrophobic surface: 576.272  Hydrophilic surface: 182.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs03353622
PUBCHEM-ZINC05701746