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NCID-ZINC01659318

MMsINC code: MMs02296961

Type: Neutral
Formula: C29H26N2O3
SMILES:   O(C)c1ccc(cc1)C(=O)n1cc(c2c1cccc2)\C=C\1/CN(CCC/1=O)Cc1ccccc
1
InChI:   InChI=1/C29H26N2O3/c1-34-25-13-11-22(12-14-25)29(33)31-20-23(26-9-5-6-10-27(26)31)17-24-19-30(16-15-28(24)32)18-21-7-3-2-4-8-21/h2-14,17,20H,15-16,18-19H2,1H3/b24-17+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.538 g/mol  logS: -6.29125  SlogP: 5.4632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210549  Sterimol/B1: 2.52301  Sterimol/B2: 5.5801  Sterimol/B3: 5.8629
  Sterimol/B4: 7.86609  Sterimol/L: 17.3526 
 
 Surface and Volume Properties
  Accessible surface: 714.606  Positive charged surface: 435.741  Negative charged surface: 274.791  Volume: 443.5
  Hydrophobic surface: 642.154  Hydrophilic surface: 72.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02296962
NCID-ZINC01659318