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PUBCHEM-ZINC05884478

 MMsINC code: MMs03428084
Type: Ionized
Formula: C23H21N6O+
SMILES:   O(CC)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C(=[NH2
+])N
InChI:   InChI=1/C23H20N6O/c1-2-30-16-7-3-13(4-8-16)22-26-18-10-6-15(12-20(18)28-22)23-27-17-9-5-14(21(24)25)11-19(17)29-23/h3-12H,2H2,1H3,(H3,24,25)(H,26,28)(H,27,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.462 g/mol  logS: -8.40168  SlogP: 2.6363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00494965  Sterimol/B1: 2.74031  Sterimol/B2: 2.83626  Sterimol/B3: 3.55605
  Sterimol/B4: 6.29116  Sterimol/L: 24.6021 
 
 Surface and Volume Properties
  Accessible surface: 718.602  Positive charged surface: 470.218  Negative charged surface: 248.384  Volume: 383.625
  Hydrophobic surface: 497.79  Hydrophilic surface: 220.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs03428083
PUBCHEM-ZINC05884478