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CHEMBRIDGE-ZINC05010340

 MMsINC code: MMs00826107
Type: Neutral
Formula: C24H30ClNO2
SMILES:   Clc1cc(ccc1)C1N(CCc2c1cc(OC)c(OC)c2)C1CCC(CC1)C
InChI:   InChI=1/C24H30ClNO2/c1-16-7-9-20(10-8-16)26-12-11-17-14-22(27-2)23(28-3)15-21(17)24(26)18-5-4-6-19(25)13-18/h4-6,13-16,20,24H,7-12H2,1-3H3/t16-,20+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.962 g/mol  logS: -6.02951  SlogP: 5.97887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131518  Sterimol/B1: 3.03355  Sterimol/B2: 3.41302  Sterimol/B3: 6.65966
  Sterimol/B4: 8.67484  Sterimol/L: 15.533 
 
 Surface and Volume Properties
  Accessible surface: 653.562  Positive charged surface: 456.907  Negative charged surface: 196.655  Volume: 395.375
  Hydrophobic surface: 616.74  Hydrophilic surface: 36.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00826108
CHEMBRIDGE-ZINC05010340