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PUBCHEM-ZINC00749833

 MMsINC code: MMs02737246
Type: Neutral
Formula: C31H35N5O5
SMILES:   O(C)c1ccccc1N1CCN(CC1)c1ccc(NC(=O)\C=C\c2ccc([N+](=O)[O-])cc
2)cc1C(=O)N(CC)CC
InChI:   InChI=1/C31H35N5O5/c1-4-33(5-2)31(38)26-22-24(32-30(37)17-12-23-10-14-25(15-11-23)36(39)40)13-16-27(26)34-18-20-35(21-19-34)28-8-6-7-9-29(28)41-3/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,37)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=292.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.651 g/mol  logS: -7.19386  SlogP: 5.0639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406759  Sterimol/B1: 2.477  Sterimol/B2: 3.02104  Sterimol/B3: 5.82503
  Sterimol/B4: 11.3614  Sterimol/L: 26.2262 
 
 Surface and Volume Properties
  Accessible surface: 900.913  Positive charged surface: 563.224  Negative charged surface: 337.689  Volume: 538.25
  Hydrophobic surface: 691.136  Hydrophilic surface: 209.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.