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PUBCHEM-ZINC05790157

 MMsINC code: MMs03386505
Type: Neutral
Formula: C20H21N5O4
SMILES:   O(CCN1CCn2c(nc3cc(NC(=O)c4ccc([N+](=O)[O-])cc4)ccc23)C1)C
InChI:   InChI=1/C20H21N5O4/c1-29-11-10-23-8-9-24-18-7-4-15(12-17(18)22-19(24)13-23)21-20(26)14-2-5-16(6-3-14)25(27)28/h2-7,12H,8-11,13H2,1H3,(H,21,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.419 g/mol  logS: -4.45356  SlogP: 3.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239188  Sterimol/B1: 2.11938  Sterimol/B2: 2.56216  Sterimol/B3: 4.98804
  Sterimol/B4: 7.69595  Sterimol/L: 21.1821 
 
 Surface and Volume Properties
  Accessible surface: 664.385  Positive charged surface: 426.255  Negative charged surface: 238.13  Volume: 359.875
  Hydrophobic surface: 509.553  Hydrophilic surface: 154.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03386506
PUBCHEM-ZINC05790157