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NCID-ZINC01489441

 MMsINC code: MMs02218708
Type: Neutral
Formula: C29H21NO3
SMILES:   O(C(=O)C)C1C(N(C1=O)c1c2c(c3c(c1)c1c(cc3)cccc1)cccc2)c1ccccc
1
InChI:   InChI=1/C29H21NO3/c1-18(31)33-28-27(20-10-3-2-4-11-20)30(29(28)32)26-17-25-21-12-6-5-9-19(21)15-16-23(25)22-13-7-8-14-24(22)26/h2-17,27-28H,1H3/t27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.491 g/mol  logS: -9.44689  SlogP: 6.2613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131591  Sterimol/B1: 3.13241  Sterimol/B2: 6.34478  Sterimol/B3: 6.51779
  Sterimol/B4: 7.37214  Sterimol/L: 17.4084 
 
 Surface and Volume Properties
  Accessible surface: 685.612  Positive charged surface: 319.479  Negative charged surface: 322.266  Volume: 417.25
  Hydrophobic surface: 604.323  Hydrophilic surface: 81.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.