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PUBCHEM-ZINC06632211

 MMsINC code: MMs03830539
Type: Neutral
Formula: C27H32N2O4
SMILES:   O1c2c(cccc2)C(=Cc2c1cccc2)C(=O)N(C(CC)C(=O)NC1CCCC1)CCCO
InChI:   InChI=1/C27H32N2O4/c1-2-23(26(31)28-20-11-4-5-12-20)29(16-9-17-30)27(32)22-18-19-10-3-7-14-24(19)33-25-15-8-6-13-21(22)25/h3,6-8,10,13-15,18,20,23,30H,2,4-5,9,11-12,16-17H2,1H3,(H,28,31)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.563 g/mol  logS: -5.50224  SlogP: 4.3813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131153  Sterimol/B1: 2.44716  Sterimol/B2: 3.52019  Sterimol/B3: 6.58154
  Sterimol/B4: 9.27632  Sterimol/L: 18.084 
 
 Surface and Volume Properties
  Accessible surface: 720.334  Positive charged surface: 477.636  Negative charged surface: 242.699  Volume: 446.5
  Hydrophobic surface: 607.305  Hydrophilic surface: 113.029
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.