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PUBCHEM-ZINC06282949

 MMsINC code: MMs03658826
Type: Ionized
Formula: C23H25N6O3+
SMILES:   O1CC[NH+](CC1)C(c1cc2c(nc1O)cc(OC)cc2)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C23H24N6O3/c1-31-18-8-7-17-13-19(23(30)24-20(17)14-18)21(28-9-11-32-12-10-28)22-25-26-27-29(22)15-16-5-3-2-4-6-16/h2-8,13-14,21H,9-12,15H2,1H3,(H,24,30)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.492 g/mol  logS: -3.32386  SlogP: 1.3502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155944  Sterimol/B1: 4.14646  Sterimol/B2: 4.2286  Sterimol/B3: 5.78188
  Sterimol/B4: 6.79051  Sterimol/L: 17.9905 
 
 Surface and Volume Properties
  Accessible surface: 673.852  Positive charged surface: 448.993  Negative charged surface: 188.105  Volume: 410.25
  Hydrophobic surface: 552.68  Hydrophilic surface: 121.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03658825
PUBCHEM-ZINC06282949