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PUBCHEM-ZINC02457543

 MMsINC code: MMs02888156
Type: Ionized
Formula: C19H25N4O6+
SMILES:   O1c2cc(C([NH+]3CCN(CC3)C=O)C(=O)NC3CCCC3)c([N+](=O)[O-])cc2O
C1
InChI:   InChI=1/C19H24N4O6/c24-11-21-5-7-22(8-6-21)18(19(25)20-13-3-1-2-4-13)14-9-16-17(29-12-28-16)10-15(14)23(26)27/h9-11,13,18H,1-8,12H2,(H,20,25)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.431 g/mol  logS: -3.21746  SlogP: -0.1242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19797  Sterimol/B1: 3.49471  Sterimol/B2: 5.34318  Sterimol/B3: 6.27028
  Sterimol/B4: 7.45131  Sterimol/L: 14.5123 
 
 Surface and Volume Properties
  Accessible surface: 634.888  Positive charged surface: 443.396  Negative charged surface: 191.492  Volume: 368
  Hydrophobic surface: 429.389  Hydrophilic surface: 205.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs02888155
PUBCHEM-ZINC02457543