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CHEMSTAR-ZINC04106528

 MMsINC code: MMs01102669
Type: Neutral
Formula: C29H28Cl2N4O2
SMILES:   Clc1cc(Cl)ccc1Cn1cc(c2c1cccc2)\C=N/NC(=O)C(NC(=O)c1cc(ccc1)C
)C(C)C
InChI:   InChI=1/C29H28Cl2N4O2/c1-18(2)27(33-28(36)20-8-6-7-19(3)13-20)29(37)34-32-15-22-17-35(26-10-5-4-9-24(22)26)16-21-11-12-23(30)14-25(21)31/h4-15,17-18,27H,16H2,1-3H3,(H,33,36)(H,34,37)/b32-15-/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.475 g/mol  logS: -8.33578  SlogP: 6.47592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105075  Sterimol/B1: 2.7183  Sterimol/B2: 5.27474  Sterimol/B3: 6.53443
  Sterimol/B4: 7.13805  Sterimol/L: 19.6037 
 
 Surface and Volume Properties
  Accessible surface: 766.672  Positive charged surface: 385.73  Negative charged surface: 375.17  Volume: 495.875
  Hydrophobic surface: 634.956  Hydrophilic surface: 131.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.