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CHEMBRIDGE-ZINC02982600

 MMsINC code: MMs00744899
Type: Neutral
Formula: C26H26N2O4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.504 g/mol  logS: -7.58795  SlogP: 6.11976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574724  Sterimol/B1: 2.3779  Sterimol/B2: 3.07228  Sterimol/B3: 4.00268
  Sterimol/B4: 9.9604  Sterimol/L: 15.8073 
 
 Surface and Volume Properties
  Accessible surface: 701.269  Positive charged surface: 456.803  Negative charged surface: 238.032  Volume: 411.875
  Hydrophobic surface: 506.22  Hydrophilic surface: 195.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00744900
CHEMBRIDGE-ZINC02982600