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COMGENEX-ZINC04903074

 MMsINC code: MMs01166645
Type: Neutral
Formula: C21H21ClN4O3
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1N(CCCC1)C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C21H21ClN4O3/c1-28-17-10-8-16(9-11-17)23-21(27)26-12-3-2-7-18(26)20-24-19(25-29-20)14-5-4-6-15(22)13-14/h4-6,8-11,13,18H,2-3,7,12H2,1H3,(H,23,27)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.877 g/mol  logS: -6.42777  SlogP: 5.2532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892162  Sterimol/B1: 2.43316  Sterimol/B2: 3.59201  Sterimol/B3: 4.92245
  Sterimol/B4: 11.4274  Sterimol/L: 15.5506 
 
 Surface and Volume Properties
  Accessible surface: 672.542  Positive charged surface: 407.093  Negative charged surface: 265.449  Volume: 374.625
  Hydrophobic surface: 607.754  Hydrophilic surface: 64.788
 
 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: no related molecules available.