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PUBCHEM-ZINC05691152

 MMsINC code: MMs03350835
Type: Ionized
Formula: C21H24N5O4+
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc2nc(n(c2cc1)C)C[NH+]1CCC
C1
InChI:   InChI=1/C21H23N5O4/c1-24-17-7-6-15(12-16(17)23-20(24)13-25-9-3-4-10-25)22-21(27)14-5-8-19(30-2)18(11-14)26(28)29/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.454 g/mol  logS: -4.74045  SlogP: 2.5467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241841  Sterimol/B1: 2.37267  Sterimol/B2: 2.61242  Sterimol/B3: 4.60857
  Sterimol/B4: 8.40269  Sterimol/L: 20.2485 
 
 Surface and Volume Properties
  Accessible surface: 708.327  Positive charged surface: 478.314  Negative charged surface: 230.013  Volume: 385.5
  Hydrophobic surface: 544.019  Hydrophilic surface: 164.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Parent related molecule:


MMs03350834
PUBCHEM-ZINC05691152