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CHEMDIV-ZINC04799723

 MMsINC code: MMs00957699
Type: Neutral
Formula: C27H32N2O4
SMILES:   O(C)c1ccc(cc1)C1N(C(=O)CC1C(=O)NCCC=1CCCCC=1)c1ccc(OC)cc1
InChI:   InChI=1/C27H32N2O4/c1-32-22-12-8-20(9-13-22)26-24(27(31)28-17-16-19-6-4-3-5-7-19)18-25(30)29(26)21-10-14-23(33-2)15-11-21/h6,8-15,24,26H,3-5,7,16-18H2,1-2H3,(H,28,31)/t24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.563 g/mol  logS: -5.2768  SlogP: 4.9002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566835  Sterimol/B1: 2.49784  Sterimol/B2: 2.75186  Sterimol/B3: 5.46866
  Sterimol/B4: 9.94469  Sterimol/L: 21.5903 
 
 Surface and Volume Properties
  Accessible surface: 766.347  Positive charged surface: 565.289  Negative charged surface: 201.058  Volume: 444.375
  Hydrophobic surface: 667.379  Hydrophilic surface: 98.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.