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PUBCHEM-ZINC03693177

 MMsINC code: MMs03044760
Type: Neutral
Formula: C20H27ClN4
SMILES:   Clc1cc(-n2nc(c3CCCCNc23)C2N(CCCC2)C)c(cc1)C
InChI:   InChI=1/C20H27ClN4/c1-14-9-10-15(21)13-18(14)25-20-16(7-3-5-11-22-20)19(23-25)17-8-4-6-12-24(17)2/h9-10,13,17,22H,3-8,11-12H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.917 g/mol  logS: -3.9072  SlogP: 4.83459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19093  Sterimol/B1: 2.29868  Sterimol/B2: 2.69896  Sterimol/B3: 6.1549
  Sterimol/B4: 8.92828  Sterimol/L: 15.2844 
 
 Surface and Volume Properties
  Accessible surface: 613.443  Positive charged surface: 428.055  Negative charged surface: 185.388  Volume: 354.125
  Hydrophobic surface: 587.024  Hydrophilic surface: 26.419
 
 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


MMs03044761
PUBCHEM-ZINC03693177