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CHEMSTAR-ZINC02268470

 MMsINC code: MMs01080717
Type: Neutral
Formula: C30H26Cl2N4O2
SMILES:   Clc1cc(NC(=O)N2c3c(cccc3)C(N(C(=O)Nc3cc(Cl)ccc3)c3ccccc3)CC2
C)ccc1
InChI:   InChI=1/C30H26Cl2N4O2/c1-20-17-28(36(25-13-3-2-4-14-25)30(38)34-24-12-8-10-22(32)19-24)26-15-5-6-16-27(26)35(20)29(37)33-23-11-7-9-21(31)18-23/h2-16,18-20,28H,17H2,1H3,(H,33,37)(H,34,38)/t20-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.47 g/mol  logS: -8.82154  SlogP: 8.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147483  Sterimol/B1: 2.243  Sterimol/B2: 3.16701  Sterimol/B3: 8.0642
  Sterimol/B4: 10.0327  Sterimol/L: 18.779 
 
 Surface and Volume Properties
  Accessible surface: 811.618  Positive charged surface: 388.96  Negative charged surface: 422.659  Volume: 493.375
  Hydrophobic surface: 763.614  Hydrophilic surface: 48.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.