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PUBCHEM-ZINC00740704

 MMsINC code: MMs02735215
Type: Neutral
Formula: C29H32N4O4
SMILES:   O(C(=O)c1ccc(NC(=O)Nc2ccc(N3CCN(CC3)C(=O)Cc3cc(ccc3)C)cc2)cc
1)CC
InChI:   InChI=1/C29H32N4O4/c1-3-37-28(35)23-7-9-24(10-8-23)30-29(36)31-25-11-13-26(14-12-25)32-15-17-33(18-16-32)27(34)20-22-6-4-5-21(2)19-22/h4-14,19H,3,15-18,20H2,1-2H3,(H2,30,31,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.599 g/mol  logS: -6.40711  SlogP: 4.70699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226151  Sterimol/B1: 2.76028  Sterimol/B2: 3.32813  Sterimol/B3: 5.28702
  Sterimol/B4: 7.38488  Sterimol/L: 28.4166 
 
 Surface and Volume Properties
  Accessible surface: 880.656  Positive charged surface: 588.935  Negative charged surface: 291.721  Volume: 488.875
  Hydrophobic surface: 720.813  Hydrophilic surface: 159.843
 
 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.