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CHEMDIV-ZINC06878003

 MMsINC code: MMs01053547
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(CCC)c1ccc(cc1)CNC(=O)c1ccc(-n2c3CCC(Cc3cc2C)C)cc1
InChI:   InChI=1/C27H32N2O2/c1-4-15-31-25-12-6-21(7-13-25)18-28-27(30)22-8-10-24(11-9-22)29-20(3)17-23-16-19(2)5-14-26(23)29/h6-13,17,19H,4-5,14-16,18H2,1-3H3,(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -5.95678  SlogP: 5.89566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043508  Sterimol/B1: 2.93085  Sterimol/B2: 3.95684  Sterimol/B3: 4.05193
  Sterimol/B4: 9.01951  Sterimol/L: 20.7616 
 
 Surface and Volume Properties
  Accessible surface: 784.287  Positive charged surface: 533.952  Negative charged surface: 250.335  Volume: 435
  Hydrophobic surface: 679.017  Hydrophilic surface: 105.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.