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CHEMBRIDGE-ZINC02022835

 MMsINC code: MMs00700479
Type: Neutral
Formula: C27H26N2O3
SMILES:   O=C1N(CCCCN(C(=O)c2cc(ccc2)C)c2ccc(cc2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C27H26N2O3/c1-19-12-14-22(15-13-19)28(25(30)21-9-7-8-20(2)18-21)16-5-6-17-29-26(31)23-10-3-4-11-24(23)27(29)32/h3-4,7-15,18H,5-6,16-17H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.516 g/mol  logS: -6.94445  SlogP: 5.02664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319547  Sterimol/B1: 2.10989  Sterimol/B2: 3.1397  Sterimol/B3: 3.45081
  Sterimol/B4: 13.4143  Sterimol/L: 17.8821 
 
 Surface and Volume Properties
  Accessible surface: 729.64  Positive charged surface: 418.924  Negative charged surface: 310.717  Volume: 418.75
  Hydrophobic surface: 632.266  Hydrophilic surface: 97.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.