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PUBCHEM-ZINC06382045

 MMsINC code: MMs03696647
Type: Neutral
Formula: C24H31ClN4O
SMILES:   Clc1cc2nc(nc(NC(CCCN(CC)CC)C)c2cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H31ClN4O/c1-5-29(6-2)15-7-8-17(3)26-24-21-14-11-19(25)16-22(21)27-23(28-24)18-9-12-20(30-4)13-10-18/h9-14,16-17H,5-8,15H2,1-4H3,(H,26,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.992 g/mol  logS: -6.99553  SlogP: 5.8812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134476  Sterimol/B1: 5.10436  Sterimol/B2: 5.32746  Sterimol/B3: 6.03226
  Sterimol/B4: 8.91534  Sterimol/L: 18.4831 
 
 Surface and Volume Properties
  Accessible surface: 765.526  Positive charged surface: 490.343  Negative charged surface: 264.626  Volume: 430.125
  Hydrophobic surface: 659.071  Hydrophilic surface: 106.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03696648
PUBCHEM-ZINC06382045