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CHEMBRIDGE-ZINC04980552

 MMsINC code: MMs00817934
Type: Neutral
Formula: C21H21ClN2O
SMILES:   Clc1cc(N2CCN(CC2)Cc2c3c(ccc2O)cccc3)ccc1
InChI:   InChI=1/C21H21ClN2O/c22-17-5-3-6-18(14-17)24-12-10-23(11-13-24)15-20-19-7-2-1-4-16(19)8-9-21(20)25/h1-9,14,25H,10-13,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.865 g/mol  logS: -5.37714  SlogP: 4.7874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120231  Sterimol/B1: 2.54553  Sterimol/B2: 2.90004  Sterimol/B3: 5.44476
  Sterimol/B4: 7.12523  Sterimol/L: 15.9484 
 
 Surface and Volume Properties
  Accessible surface: 599.677  Positive charged surface: 339.883  Negative charged surface: 249.567  Volume: 341.875
  Hydrophobic surface: 547.26  Hydrophilic surface: 52.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00817935
CHEMBRIDGE-ZINC04980552