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CHEMDIV-ZINC06752995

 MMsINC code: MMs01016164
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1cc(ccc1)C1N(CCCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C21H20ClN3O2/c1-2-3-11-25-20(13-7-6-8-14(22)12-13)17-18(23-24-19(17)21(25)27)15-9-4-5-10-16(15)26/h4-10,12,20,26H,2-3,11H2,1H3,(H,23,24)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=110.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -5.716  SlogP: 4.8765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103657  Sterimol/B1: 4.0546  Sterimol/B2: 4.75745  Sterimol/B3: 4.89569
  Sterimol/B4: 6.21009  Sterimol/L: 16.2111 
 
 Surface and Volume Properties
  Accessible surface: 594.376  Positive charged surface: 340.927  Negative charged surface: 253.449  Volume: 354.25
  Hydrophobic surface: 429.488  Hydrophilic surface: 164.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.