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PUBCHEM-ZINC03648222

 MMsINC code: MMs03033412
Type: Neutral
Formula: C27H24N2O2
SMILES:   O(CCn1cc(c2c1cccc2)\C=C\1/c2c(NC/1=O)cccc2)c1cc(ccc1C)C
InChI:   InChI=1/C27H24N2O2/c1-18-11-12-19(2)26(15-18)31-14-13-29-17-20(21-7-4-6-10-25(21)29)16-23-22-8-3-5-9-24(22)28-27(23)30/h3-12,15-17H,13-14H2,1-2H3,(H,28,30)/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.501 g/mol  logS: -6.6557  SlogP: 6.09624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145592  Sterimol/B1: 2.40841  Sterimol/B2: 5.76098  Sterimol/B3: 6.79445
  Sterimol/B4: 7.05326  Sterimol/L: 17.0295 
 
 Surface and Volume Properties
  Accessible surface: 706.544  Positive charged surface: 416.828  Negative charged surface: 285.37  Volume: 407.875
  Hydrophobic surface: 620.496  Hydrophilic surface: 86.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.