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CHEMDIV-ZINC04793465

 MMsINC code: MMs00956861
Type: Neutral
Formula: C29H27N3O4
SMILES:   O=C1N(C)C(C(c2c1cccc2)C(=O)Nc1cc(ccc1)C(OCC)=O)c1c2c(n(c1)C)
cccc2
InChI:   InChI=1/C29H27N3O4/c1-4-36-29(35)18-10-9-11-19(16-18)30-27(33)25-21-13-5-6-14-22(21)28(34)32(3)26(25)23-17-31(2)24-15-8-7-12-20(23)24/h5-17,25-26H,4H2,1-3H3,(H,30,33)/t25-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.552 g/mol  logS: -6.14063  SlogP: 5.3589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153987  Sterimol/B1: 4.76213  Sterimol/B2: 4.86925  Sterimol/B3: 5.70223
  Sterimol/B4: 5.93363  Sterimol/L: 19.106 
 
 Surface and Volume Properties
  Accessible surface: 742.566  Positive charged surface: 497.175  Negative charged surface: 242.762  Volume: 463
  Hydrophobic surface: 629.737  Hydrophilic surface: 112.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.