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IBS-ZINC05062801

 MMsINC code: MMs01920373
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1cc2c(OC(=O)C=C2c2ccccc2)c(CN2CCN(CC2)C)c1O
InChI:   InChI=1/C21H21ClN2O3/c1-23-7-9-24(10-8-23)13-17-20(26)18(22)11-16-15(12-19(25)27-21(16)17)14-5-3-2-4-6-14/h2-6,11-12,26H,7-10,13H2,1H3

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Potential Energy
Epot(MMFF94)=122.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -4.83901  SlogP: 3.22739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115031  Sterimol/B1: 2.28105  Sterimol/B2: 4.11899  Sterimol/B3: 5.91083
  Sterimol/B4: 6.7922  Sterimol/L: 17.5117 
 
 Surface and Volume Properties
  Accessible surface: 628.001  Positive charged surface: 413.462  Negative charged surface: 214.539  Volume: 356
  Hydrophobic surface: 530.748  Hydrophilic surface: 97.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01920374
IBS-ZINC05062801