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NCID-ZINC04748027

 MMsINC code: MMs02400098
Type: Neutral
Formula: C21H26N4O5
SMILES:   O(C)c1cc2c(nc3c(ccc([N+](=O)[O-])c3)c2NCCNCC(O)(C)C)cc1OC
InChI:   InChI=1/C21H26N4O5/c1-21(2,26)12-22-7-8-23-20-14-6-5-13(25(27)28)9-16(14)24-17-11-19(30-4)18(29-3)10-15(17)20/h5-6,9-11,22,26H,7-8,12H2,1-4H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.462 g/mol  logS: -4.72637  SlogP: 3.0858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600793  Sterimol/B1: 3.65983  Sterimol/B2: 3.70442  Sterimol/B3: 6.619
  Sterimol/B4: 8.67623  Sterimol/L: 17.1223 
 
 Surface and Volume Properties
  Accessible surface: 702.617  Positive charged surface: 472.774  Negative charged surface: 220.704  Volume: 386.625
  Hydrophobic surface: 475.569  Hydrophilic surface: 227.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02400099
NCID-ZINC04748027