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PUBCHEM-ZINC05834141

 MMsINC code: MMs03407046
Type: Ionized
Formula: C22H32N6O2+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](CC3)Cc3ccccc3)N(C1=2)CCC(C)C
)C
InChI:   InChI=1/C22H30N6O2/c1-16(2)9-10-28-18-19(25(3)22(30)24-20(18)29)23-21(28)27-13-11-26(12-14-27)15-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3,(H,24,29,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.538 g/mol  logS: -4.09806  SlogP: 0.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866716  Sterimol/B1: 3.06797  Sterimol/B2: 3.82368  Sterimol/B3: 4.75953
  Sterimol/B4: 10.7123  Sterimol/L: 17.2803 
 
 Surface and Volume Properties
  Accessible surface: 701.423  Positive charged surface: 532.227  Negative charged surface: 169.196  Volume: 415.625
  Hydrophobic surface: 512.387  Hydrophilic surface: 189.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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:


MMs03407045
PUBCHEM-ZINC05834141