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PUBCHEM-ZINC06116440

 MMsINC code: MMs03545401
Type: Neutral
Formula: C23H25ClN4O
SMILES:   Clc1ccc(cc1)C(OCCN1CCN(CC1)c1ncccn1)c1ccccc1
InChI:   InChI=1/C23H25ClN4O/c24-21-9-7-20(8-10-21)22(19-5-2-1-3-6-19)29-18-17-27-13-15-28(16-14-27)23-25-11-4-12-26-23/h1-12,22H,13-18H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.933 g/mol  logS: -5.27635  SlogP: 4.1537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103848  Sterimol/B1: 3.39098  Sterimol/B2: 3.54337  Sterimol/B3: 4.2276
  Sterimol/B4: 9.29055  Sterimol/L: 18.4042 
 
 Surface and Volume Properties
  Accessible surface: 709.696  Positive charged surface: 474.885  Negative charged surface: 234.811  Volume: 398.625
  Hydrophobic surface: 677.269  Hydrophilic surface: 32.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03545402
PUBCHEM-ZINC06116440