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PUBCHEM-ZINC03009710

 MMsINC code: MMs02979362
Type: Neutral
Formula: C27H28N2O3
SMILES:   O(CC)c1c2c(cccc2)c(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)N1CCCCC1
InChI:   InChI=1/C27H28N2O3/c1-2-32-25-16-15-21(22-13-7-8-14-23(22)25)19-24(27(31)29-17-9-4-10-18-29)28-26(30)20-11-5-3-6-12-20/h3,5-8,11-16,19H,2,4,9-10,17-18H2,1H3,(H,28,30)/b24-19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.532 g/mol  logS: -6.94648  SlogP: 5.0219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770617  Sterimol/B1: 3.93395  Sterimol/B2: 4.14388  Sterimol/B3: 6.58651
  Sterimol/B4: 8.36872  Sterimol/L: 17.4101 
 
 Surface and Volume Properties
  Accessible surface: 721.827  Positive charged surface: 454.255  Negative charged surface: 256.167  Volume: 425.75
  Hydrophobic surface: 653.426  Hydrophilic surface: 68.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.