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PUBCHEM-ZINC03009736

 MMsINC code: MMs02979368
Type: Neutral
Formula: C30H28N2O3
SMILES:   O(CC)c1c2c(cccc2)c(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C)c1ccc
cc1
InChI:   InChI=1/C30H28N2O3/c1-3-35-28-19-18-24(25-16-10-11-17-26(25)28)20-27(32-29(33)23-14-8-5-9-15-23)30(34)31-21(2)22-12-6-4-7-13-22/h4-21H,3H2,1-2H3,(H,31,34)(H,32,33)/b27-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.565 g/mol  logS: -8.39343  SlogP: 5.9823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411746  Sterimol/B1: 2.93511  Sterimol/B2: 4.28773  Sterimol/B3: 5.10003
  Sterimol/B4: 9.30434  Sterimol/L: 18.7471 
 
 Surface and Volume Properties
  Accessible surface: 775.906  Positive charged surface: 443.683  Negative charged surface: 322.417  Volume: 465.875
  Hydrophobic surface: 679.162  Hydrophilic surface: 96.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.