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CHEMDIV-ZINC06878000

 MMsINC code: MMs01053544
Type: Neutral
Formula: C27H32N2O2
SMILES:   O(C(C)C)c1ccc(cc1)CNC(=O)c1ccc(-n2c3CCC(Cc3cc2C)C)cc1
InChI:   InChI=1/C27H32N2O2/c1-18(2)31-25-12-6-21(7-13-25)17-28-27(30)22-8-10-24(11-9-22)29-20(4)16-23-15-19(3)5-14-26(23)29/h6-13,16,18-19H,5,14-15,17H2,1-4H3,(H,28,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.565 g/mol  logS: -6.08222  SlogP: 5.89406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620436  Sterimol/B1: 2.48595  Sterimol/B2: 2.68261  Sterimol/B3: 6.93085
  Sterimol/B4: 8.15652  Sterimol/L: 21.3421 
 
 Surface and Volume Properties
  Accessible surface: 773.315  Positive charged surface: 523.456  Negative charged surface: 249.859  Volume: 435.125
  Hydrophobic surface: 651.533  Hydrophilic surface: 121.782
 
 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.