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ENAMINE-ZINC03212637

 MMsINC code: MMs01308177
Type: Neutral
Formula: C26H25N5O5
SMILES:   O(C(=O)c1c2nc3c(nc2n(c1NC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
)cccc3)CC
InChI:   InChI=1/C26H25N5O5/c1-2-36-26(33)21-22-24(28-20-11-7-6-10-19(20)27-22)30(17-8-4-3-5-9-17)23(21)29-25(32)16-12-14-18(15-13-16)31(34)35/h6-7,10-15,17H,2-5,8-9H2,1H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 487.516 g/mol  logS: -7.79797  SlogP: 5.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101709  Sterimol/B1: 2.4402  Sterimol/B2: 2.45778  Sterimol/B3: 6.01189
  Sterimol/B4: 13.1084  Sterimol/L: 19.6231 
 
 Surface and Volume Properties
  Accessible surface: 783.972  Positive charged surface: 455.94  Negative charged surface: 328.032  Volume: 444.625
  Hydrophobic surface: 591.515  Hydrophilic surface: 192.457
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.