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PUBCHEM-ZINC00668288

 MMsINC code: MMs02723971
Type: Neutral
Formula: C27H32N2O3
SMILES:   O(C(C)C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C
C
InChI:   InChI=1/C27H32N2O3/c1-6-24(31)29-22-10-8-7-9-20(22)28-21-15-27(4,5)16-23(30)25(21)26(29)18-11-13-19(14-12-18)32-17(2)3/h7-14,17,26,28H,6,15-16H2,1-5H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.564 g/mol  logS: -6.16531  SlogP: 6.1223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252408  Sterimol/B1: 2.39324  Sterimol/B2: 2.44682  Sterimol/B3: 8.00385
  Sterimol/B4: 11.9191  Sterimol/L: 14.5481 
 
 Surface and Volume Properties
  Accessible surface: 694.888  Positive charged surface: 472.787  Negative charged surface: 222.101  Volume: 431.25
  Hydrophobic surface: 528.805  Hydrophilic surface: 166.083
 
 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.