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CHEMDIV-ZINC04763181

 MMsINC code: MMs00949597
Type: Neutral
Formula: C28H37N3O4
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C=C2C(=O)NCCCN(CC)c1cc(ccc1)C)CC(C)C
InChI:   InChI=1/C28H37N3O4/c1-7-30(21-11-8-10-20(4)14-21)13-9-12-29-27(32)24-18-31(17-19(2)3)28(33)23-16-26(35-6)25(34-5)15-22(23)24/h8,10-11,14-16,18-19H,7,9,12-13,17H2,1-6H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.621 g/mol  logS: -5.55831  SlogP: 4.49772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629906  Sterimol/B1: 2.51467  Sterimol/B2: 4.84174  Sterimol/B3: 7.41988
  Sterimol/B4: 9.98323  Sterimol/L: 22.0557 
 
 Surface and Volume Properties
  Accessible surface: 843.702  Positive charged surface: 619.909  Negative charged surface: 223.793  Volume: 489
  Hydrophobic surface: 697.245  Hydrophilic surface: 146.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.