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CHEMBRIDGE-ZINC04987326

 MMsINC code: MMs00820323
Type: Neutral
Formula: C20H24ClNO
SMILES:   Clc1ccc(Oc2cc(ccc2)CN2CCCCC2CC)cc1
InChI:   InChI=1/C20H24ClNO/c1-2-18-7-3-4-13-22(18)15-16-6-5-8-20(14-16)23-19-11-9-17(21)10-12-19/h5-6,8-12,14,18H,2-4,7,13,15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.871 g/mol  logS: -5.05646  SlogP: 6.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094629  Sterimol/B1: 2.51486  Sterimol/B2: 3.59231  Sterimol/B3: 4.58864
  Sterimol/B4: 7.20405  Sterimol/L: 17.805 
 
 Surface and Volume Properties
  Accessible surface: 604.995  Positive charged surface: 367.3  Negative charged surface: 237.694  Volume: 333.25
  Hydrophobic surface: 577.324  Hydrophilic surface: 27.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00820324
CHEMBRIDGE-ZINC04987326