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PUBCHEM-ZINC06233921

 MMsINC code: MMs03627458
Type: Neutral
Formula: C26H28N2O2
SMILES:   O(C(=O)C12CCC(c3nc4cc(C)c(cc4nc13)C)(C)C2(C)C)c1ccc(cc1)C
InChI:   InChI=1/C26H28N2O2/c1-15-7-9-18(10-8-15)30-23(29)26-12-11-25(6,24(26,4)5)21-22(26)28-20-14-17(3)16(2)13-19(20)27-21/h7-10,13-14H,11-12H2,1-6H3/t25-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -6.38112  SlogP: 5.48976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924345  Sterimol/B1: 3.45225  Sterimol/B2: 3.62144  Sterimol/B3: 4.572
  Sterimol/B4: 9.48892  Sterimol/L: 17.5929 
 
 Surface and Volume Properties
  Accessible surface: 672.725  Positive charged surface: 423.595  Negative charged surface: 249.13  Volume: 404
  Hydrophobic surface: 586.256  Hydrophilic surface: 86.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.