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PUBCHEM-ZINC06116241

 MMsINC code: MMs03545152
Type: Neutral
Formula: C24H27ClN4
SMILES:   Clc1ccc(cc1)C(NCCN1CCN(CC1)c1ncccc1)c1ccccc1
InChI:   InChI=1/C24H27ClN4/c25-22-11-9-21(10-12-22)24(20-6-2-1-3-7-20)27-14-15-28-16-18-29(19-17-28)23-8-4-5-13-26-23/h1-13,24,27H,14-19H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.961 g/mol  logS: -4.44917  SlogP: 4.3317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604851  Sterimol/B1: 2.5138  Sterimol/B2: 3.48624  Sterimol/B3: 4.6882
  Sterimol/B4: 8.89584  Sterimol/L: 21.1305 
 
 Surface and Volume Properties
  Accessible surface: 720.598  Positive charged surface: 459.6  Negative charged surface: 260.998  Volume: 407
  Hydrophobic surface: 687.014  Hydrophilic surface: 33.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03545153
PUBCHEM-ZINC06116241