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PUBCHEM-ZINC03691125

 MMsINC code: MMs03044026
Type: Neutral
Formula: C20H27ClN4
SMILES:   Clc1ccc(-n2nc(c3CCCCNc23)C2CCCN(C2)CC)cc1
InChI:   InChI=1/C20H27ClN4/c1-2-24-13-5-6-15(14-24)19-18-7-3-4-12-22-20(18)25(23-19)17-10-8-16(21)9-11-17/h8-11,15,22H,2-7,12-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.917 g/mol  logS: -3.8082  SlogP: 4.47317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125817  Sterimol/B1: 2.49256  Sterimol/B2: 5.89788  Sterimol/B3: 6.17484
  Sterimol/B4: 6.37223  Sterimol/L: 16.2752 
 
 Surface and Volume Properties
  Accessible surface: 630.775  Positive charged surface: 424.593  Negative charged surface: 206.182  Volume: 356
  Hydrophobic surface: 580.58  Hydrophilic surface: 50.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03044027
PUBCHEM-ZINC03691125