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PUBCHEM-ZINC00747907

 MMsINC code: MMs02736940
Type: Neutral
Formula: C28H31N5O5
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1
C(=O)NC(C)C
InChI:   InChI=1/C28H31N5O5/c1-19(2)29-28(35)23-18-21(30-27(34)20-7-6-8-22(17-20)33(36)37)11-12-24(23)31-13-15-32(16-14-31)25-9-4-5-10-26(25)38-3/h4-12,17-19H,13-16H2,1-3H3,(H,29,35)(H,30,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=279.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.586 g/mol  logS: -6.79403  SlogP: 4.3205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303366  Sterimol/B1: 2.43892  Sterimol/B2: 2.45486  Sterimol/B3: 4.8236
  Sterimol/B4: 12.5476  Sterimol/L: 22.7779 
 
 Surface and Volume Properties
  Accessible surface: 853.809  Positive charged surface: 541.83  Negative charged surface: 311.979  Volume: 488.875
  Hydrophobic surface: 649.026  Hydrophilic surface: 204.783
 
 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.