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CHEMDIV-ZINC06744959

 MMsINC code: MMs01008798
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1cc(ccc1)C1N(CCCOCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C22H22ClN3O3/c1-2-29-12-6-11-26-21(14-7-5-8-15(23)13-14)18-19(24-25-20(18)22(26)28)16-9-3-4-10-17(16)27/h3-5,7-10,13,21,27H,2,6,11-12H2,1H3,(H,24,25)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=116.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.34342  SlogP: 4.503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780354  Sterimol/B1: 4.28789  Sterimol/B2: 4.32251  Sterimol/B3: 4.57087
  Sterimol/B4: 6.53407  Sterimol/L: 18.2834 
 
 Surface and Volume Properties
  Accessible surface: 650.706  Positive charged surface: 397.366  Negative charged surface: 253.341  Volume: 377.375
  Hydrophobic surface: 479.883  Hydrophilic surface: 170.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.