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PUBCHEM-ZINC02520163

 MMsINC code: MMs02892277
Type: Neutral
Formula: C27H22ClN5O4
SMILES:   Clc1nc2c(cc1\C=N\NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(OCC)cc1)ccc
c2
InChI:   InChI=1/C27H22ClN5O4/c1-2-37-20-13-11-19(12-14-20)30-25(34)21-8-4-6-10-23(21)32-26(35)27(36)33-29-16-18-15-17-7-3-5-9-22(17)31-24(18)28/h3-16H,2H2,1H3,(H,30,34)(H,32,35)(H,33,36)/b29-16+

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Potential Energy
Epot(MMFF94)=183.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.957 g/mol  logS: -7.74835  SlogP: 4.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138417  Sterimol/B1: 2.18699  Sterimol/B2: 2.63089  Sterimol/B3: 3.75251
  Sterimol/B4: 14.4701  Sterimol/L: 22.1861 
 
 Surface and Volume Properties
  Accessible surface: 841.855  Positive charged surface: 477.684  Negative charged surface: 358.415  Volume: 464.75
  Hydrophobic surface: 643.917  Hydrophilic surface: 197.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: no related molecules available.