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PUBCHEM-ZINC00747886

 MMsINC code: MMs02736935
Type: Neutral
Formula: C30H35N5O5
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)
cc1C(=O)NCC(C)C
InChI:   InChI=1/C30H35N5O5/c1-20(2)19-31-30(37)24-18-23(32-29(36)22-10-9-21(3)27(17-22)35(38)39)11-12-25(24)33-13-15-34(16-14-33)26-7-5-6-8-28(26)40-4/h5-12,17-18,20H,13-16,19H2,1-4H3,(H,31,37)(H,32,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=289.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.64 g/mol  logS: -7.03083  SlogP: 4.87652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285218  Sterimol/B1: 3.43806  Sterimol/B2: 3.60499  Sterimol/B3: 3.83772
  Sterimol/B4: 11.3043  Sterimol/L: 23.2882 
 
 Surface and Volume Properties
  Accessible surface: 901.596  Positive charged surface: 592.144  Negative charged surface: 309.452  Volume: 521.875
  Hydrophobic surface: 705.318  Hydrophilic surface: 196.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.