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PUBCHEM-ZINC00997696

 MMsINC code: MMs02752707
Type: Neutral
Formula: C26H30N2O3
SMILES:   O(C(C)C)c1ccc(cc1)C1N(c2c(NC3=C1C(=O)CC(C3)(C)C)cccc2)C(=O)C
InChI:   InChI=1/C26H30N2O3/c1-16(2)31-19-12-10-18(11-13-19)25-24-21(14-26(4,5)15-23(24)30)27-20-8-6-7-9-22(20)28(25)17(3)29/h6-13,16,25,27H,14-15H2,1-5H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.537 g/mol  logS: -5.96354  SlogP: 5.7322  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.283185  Sterimol/B1: 3.72653  Sterimol/B2: 5.19207  Sterimol/B3: 5.3082
  Sterimol/B4: 9.05086  Sterimol/L: 14.5455 
 
 Surface and Volume Properties
  Accessible surface: 660.916  Positive charged surface: 440.148  Negative charged surface: 220.768  Volume: 417.375
  Hydrophobic surface: 510.929  Hydrophilic surface: 149.987
 
 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.