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NCID-ZINC04962971

 MMsINC code: MMs02419586
Type: Neutral
Formula: C25H33N7O4
SMILES:   O(CC)C(=O)Nc1nc2nc(cnc2c(NC(CCCN(CC)CC)C)c1)-c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C25H33N7O4/c1-5-31(6-2)14-8-9-17(4)27-20-15-22(30-25(33)36-7-3)29-24-23(20)26-16-21(28-24)18-10-12-19(13-11-18)32(34)35/h10-13,15-17H,5-9,14H2,1-4H3,(H2,27,28,29,30,33)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.584 g/mol  logS: -6.31787  SlogP: 5.0908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111015  Sterimol/B1: 2.09805  Sterimol/B2: 6.45594  Sterimol/B3: 8.15857
  Sterimol/B4: 11.5539  Sterimol/L: 20.0496 
 
 Surface and Volume Properties
  Accessible surface: 864.654  Positive charged surface: 572.627  Negative charged surface: 286.897  Volume: 475.25
  Hydrophobic surface: 569.266  Hydrophilic surface: 295.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02419587
NCID-ZINC04962971