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PUBCHEM-ZINC03648669

 MMsINC code: MMs03033463
Type: Neutral
Formula: C27H26N4O4
SMILES:   O(C)c1cc2c3c4c(c5c6c(n(c5c3n(c2cc1)CC(O)CN(C)C)C)cccc6)C(=O)
NC4=O
InChI:   InChI=1/C27H26N4O4/c1-29(2)12-14(32)13-31-19-10-9-15(35-4)11-17(19)21-23-22(26(33)28-27(23)34)20-16-7-5-6-8-18(16)30(3)24(20)25(21)31/h5-11,14,32H,12-13H2,1-4H3,(H,28,33,34)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=240.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.529 g/mol  logS: -5.84763  SlogP: 3.8797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586154  Sterimol/B1: 2.54562  Sterimol/B2: 4.60985  Sterimol/B3: 6.42813
  Sterimol/B4: 8.57551  Sterimol/L: 17.8783 
 
 Surface and Volume Properties
  Accessible surface: 691.143  Positive charged surface: 465.181  Negative charged surface: 202.75  Volume: 432.75
  Hydrophobic surface: 547.519  Hydrophilic surface: 143.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs03033464
PUBCHEM-ZINC03648669