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PUBCHEM-ZINC01213309

 MMsINC code: MMs02788956
Type: Neutral
Formula: C28H23NO3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)CC)c1cc(ccc1)C(=O)C
InChI:   InChI=1/C28H23NO3/c1-3-28-21-13-6-4-11-19(21)23(20-12-5-7-14-22(20)28)24-25(28)27(32)29(26(24)31)18-10-8-9-17(15-18)16(2)30/h4-15,23-25H,3H2,1-2H3/t23-,24-,25+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.496 g/mol  logS: -6.52546  SlogP: 4.85  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178187  Sterimol/B1: 2.17551  Sterimol/B2: 2.47041  Sterimol/B3: 6.56152
  Sterimol/B4: 7.99155  Sterimol/L: 16.7591 
 
 Surface and Volume Properties
  Accessible surface: 618.789  Positive charged surface: 356.401  Negative charged surface: 262.388  Volume: 402.125
  Hydrophobic surface: 516.016  Hydrophilic surface: 102.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.