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IFLAB-ZINC04568848

 MMsINC code: MMs02059457
Type: Ionized
Formula: C21H25N4O5+
SMILES:   O1c2cc(ccc2OC1)C([NH+]1CCN(CC1)C)CNC(=O)c1cc([N+](=O)[O-])cc
c1
InChI:   InChI=1/C21H24N4O5/c1-23-7-9-24(10-8-23)18(15-5-6-19-20(12-15)30-14-29-19)13-22-21(26)16-3-2-4-17(11-16)25(27)28/h2-6,11-12,18H,7-10,13-14H2,1H3,(H,22,26)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -3.96447  SlogP: 0.7204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786863  Sterimol/B1: 3.81002  Sterimol/B2: 4.01539  Sterimol/B3: 4.19242
  Sterimol/B4: 8.47348  Sterimol/L: 18.8794 
 
 Surface and Volume Properties
  Accessible surface: 672.678  Positive charged surface: 456.754  Negative charged surface: 215.924  Volume: 386.125
  Hydrophobic surface: 484.078  Hydrophilic surface: 188.6
 
 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:


MMs02059456
IFLAB-ZINC04568848