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PUBCHEM-ZINC06252749

 MMsINC code: MMs03640058
Type: Neutral
Formula: C27H26N2O2
SMILES:   O=C(NC(CNC(=O)Cc1c2c(ccc1)cccc2)C)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C27H26N2O2/c1-19(29-27(31)17-23-13-7-11-21-9-3-5-15-25(21)23)18-28-26(30)16-22-12-6-10-20-8-2-4-14-24(20)22/h2-15,19H,16-18H2,1H3,(H,28,30)(H,29,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.517 g/mol  logS: -7.67739  SlogP: 4.39904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656252  Sterimol/B1: 2.12237  Sterimol/B2: 4.39113  Sterimol/B3: 5.63361
  Sterimol/B4: 8.72881  Sterimol/L: 21.0536 
 
 Surface and Volume Properties
  Accessible surface: 740.628  Positive charged surface: 429.985  Negative charged surface: 291.804  Volume: 414.5
  Hydrophobic surface: 660.884  Hydrophilic surface: 79.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.