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NCID-ZINC05822696

 MMsINC code: MMs02502606
Type: Neutral
Formula: C25H26N5O4+
SMILES:   O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCC[N+](Cc2ccc([N+](=O)[O-])
cc2)(C)C)ccc1
InChI:   InChI=1/C25H26N5O4/c1-30(2,17-18-11-13-19(14-12-18)28(31)32)16-6-15-26-25-20-7-3-4-8-21(20)27-22-9-5-10-23(24(22)25)29(33)34/h3-5,7-14H,6,15-17H2,1-2H3,(H,26,27)/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.514 g/mol  logS: -6.9342  SlogP: 5.5494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316372  Sterimol/B1: 3.4732  Sterimol/B2: 3.93831  Sterimol/B3: 4.76407
  Sterimol/B4: 7.3104  Sterimol/L: 20.0463 
 
 Surface and Volume Properties
  Accessible surface: 708.017  Positive charged surface: 391.459  Negative charged surface: 306.625  Volume: 425.5
  Hydrophobic surface: 499.49  Hydrophilic surface: 208.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.