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COMGENEX-ZINC06773312

 MMsINC code: MMs01205205
Type: Neutral
Formula: C23H27ClN4O2
SMILES:   Clc1cc2nc(nc(N(CCC(=O)NCc3ccccc3)CCOC)c2cc1)CC
InChI:   InChI=1/C23H27ClN4O2/c1-3-21-26-20-15-18(24)9-10-19(20)23(27-21)28(13-14-30-2)12-11-22(29)25-16-17-7-5-4-6-8-17/h4-10,15H,3,11-14,16H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.948 g/mol  logS: -5.26647  SlogP: 4.27127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951118  Sterimol/B1: 2.50231  Sterimol/B2: 3.42873  Sterimol/B3: 5.72894
  Sterimol/B4: 9.70153  Sterimol/L: 19.9529 
 
 Surface and Volume Properties
  Accessible surface: 720.857  Positive charged surface: 456.566  Negative charged surface: 261.695  Volume: 412.375
  Hydrophobic surface: 617.852  Hydrophilic surface: 103.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.