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CHEMBLOCK-ZINC00707362

 MMsINC code: MMs00506795
Type: Neutral
Formula: C28H23NO3
SMILES:   O=C1N(C(=O)C2C1C1(c3c(cccc3)C2(c2c1cccc2)C)C)c1cc(ccc1)C(=O)
C
InChI:   InChI=1/C28H23NO3/c1-16(30)17-9-8-10-18(15-17)29-25(31)23-24(26(29)32)28(3)21-13-6-4-11-19(21)27(23,2)20-12-5-7-14-22(20)28/h4-15,23-24H,1-3H3/t23-,24-,27-,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.496 g/mol  logS: -6.52546  SlogP: 4.634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177736  Sterimol/B1: 3.77757  Sterimol/B2: 4.10432  Sterimol/B3: 5.85497
  Sterimol/B4: 6.34259  Sterimol/L: 16.9355 
 
 Surface and Volume Properties
  Accessible surface: 640.175  Positive charged surface: 345.507  Negative charged surface: 294.668  Volume: 402
  Hydrophobic surface: 529.65  Hydrophilic surface: 110.525
 
 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.