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PUBCHEM-ZINC05851021

 MMsINC code: MMs03416750
Type: Ionized
Formula: C22H27N6O3+
SMILES:   O(C)c1c2[nH]c(nc2c(OC)cc1-c1[nH]c2cc(N3CC[NH+](CC3)C)ccc2n1)
CO
InChI:   InChI=1/C22H26N6O3/c1-27-6-8-28(9-7-27)13-4-5-15-16(10-13)24-22(23-15)14-11-17(30-2)19-20(21(14)31-3)26-18(12-29)25-19/h4-5,10-11,29H,6-9,12H2,1-3H3,(H,23,24)(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.497 g/mol  logS: -4.56329  SlogP: 1.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382411  Sterimol/B1: 3.32043  Sterimol/B2: 3.98502  Sterimol/B3: 4.7209
  Sterimol/B4: 6.76589  Sterimol/L: 21.3986 
 
 Surface and Volume Properties
  Accessible surface: 723.258  Positive charged surface: 605.469  Negative charged surface: 117.789  Volume: 405.375
  Hydrophobic surface: 532.716  Hydrophilic surface: 190.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0
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Parent related molecule:


MMs03416749
PUBCHEM-ZINC05851021