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NCID-ZINC01768018

 MMsINC code: MMs02370397
Type: Neutral
Formula: C25H25ClN2O5
SMILES:   Clc1c2c(nc3c1cccc3)C=1N(C2)C(=O)C(C(OCC)=O)=C(C=1)C(CC)C(OC(
C)C)=O
InChI:   InChI=1/C25H25ClN2O5/c1-5-14(24(30)33-13(3)4)16-11-19-22-17(21(26)15-9-7-8-10-18(15)27-22)12-28(19)23(29)20(16)25(31)32-6-2/h7-11,13-14H,5-6,12H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.937 g/mol  logS: -6.66526  SlogP: 4.6888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104083  Sterimol/B1: 2.25172  Sterimol/B2: 5.61064  Sterimol/B3: 7.00783
  Sterimol/B4: 8.20883  Sterimol/L: 17.7421 
 
 Surface and Volume Properties
  Accessible surface: 749.39  Positive charged surface: 469.323  Negative charged surface: 275.208  Volume: 430.125
  Hydrophobic surface: 566.827  Hydrophilic surface: 182.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: no related molecules available.