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PUBCHEM-ZINC06117086

 MMsINC code: MMs03546072
Type: Neutral
Formula: C27H26N2O2
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(CC)C
InChI:   InChI=1/C27H26N2O2/c1-4-18(2)19-9-13-21(14-10-19)28-27(30)24-17-26(20-11-15-22(31-3)16-12-20)29-25-8-6-5-7-23(24)25/h5-18H,4H2,1-3H3,(H,28,30)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -8.40855  SlogP: 6.6762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019928  Sterimol/B1: 2.57143  Sterimol/B2: 4.07796  Sterimol/B3: 6.24023
  Sterimol/B4: 8.5085  Sterimol/L: 19.9088 
 
 Surface and Volume Properties
  Accessible surface: 730.899  Positive charged surface: 451.647  Negative charged surface: 268.401  Volume: 416.5
  Hydrophobic surface: 629.868  Hydrophilic surface: 101.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.