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CHEMBRIDGE-ZINC02982600

MMsINC code: MMs00744900

Type: Ionized
Formula: C26H25N2O4-
SMILES:   O1Cc2c(CC1(C)C)c1c3nc(C)c(C(=O)[O-])c(c3oc1nc2CCC)-c1ccccc1
InChI:   InChI=1/C26H26N2O4/c1-5-9-18-17-13-31-26(3,4)12-16(17)21-22-23(32-24(21)28-18)20(15-10-7-6-8-11-15)19(25(29)30)14(2)27-22/h6-8,10-11H,5,9,12-13H2,1-4H3,(H,29,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.496 g/mol  logS: -7.8484  SlogP: 4.78506  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623826  Sterimol/B1: 2.35177  Sterimol/B2: 2.90421  Sterimol/B3: 4.02621
  Sterimol/B4: 10.5169  Sterimol/L: 15.2763 
 
 Surface and Volume Properties
  Accessible surface: 706.18  Positive charged surface: 438.131  Negative charged surface: 260.053  Volume: 414.75
  Hydrophobic surface: 526.902  Hydrophilic surface: 179.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs00744899
CHEMBRIDGE-ZINC02982600