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NCID-ZINC05053062

 MMsINC code: MMs02434376
Type: Neutral
Formula: C31H34N2O8
SMILES:   O(C(C(=O)C(O)C1N(Cc2c1nc1c(c2)cccc1)C(=O)CCOCc1ccccc1)(CC)C(
OCC)=O)C(=O)C
InChI:   InChI=1/C31H34N2O8/c1-4-31(41-20(3)34,30(38)40-5-2)29(37)28(36)27-26-23(17-22-13-9-10-14-24(22)32-26)18-33(27)25(35)15-16-39-19-21-11-7-6-8-12-21/h6-14,17,27-28,36H,4-5,15-16,18-19H2,1-3H3/t27-,28-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.619 g/mol  logS: -5.89004  SlogP: 4.0583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491726  Sterimol/B1: 2.33844  Sterimol/B2: 5.42724  Sterimol/B3: 6.20257
  Sterimol/B4: 9.46554  Sterimol/L: 21.7535 
 
 Surface and Volume Properties
  Accessible surface: 892.171  Positive charged surface: 557.857  Negative charged surface: 329.911  Volume: 526.625
  Hydrophobic surface: 737.764  Hydrophilic surface: 154.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.