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PUBCHEM-ZINC03740815

 MMsINC code: MMs03066534
Type: Neutral
Formula: C23H23ClN2O
SMILES:   Clc1c2[nH]c(-c3ccc4c(cccc4)c3OC)c(c2ccc1)CCCCN
InChI:   InChI=1/C23H23ClN2O/c1-27-23-16-8-3-2-7-15(16)12-13-19(23)21-17(9-4-5-14-25)18-10-6-11-20(24)22(18)26-21/h2-3,6-8,10-13,26H,4-5,9,14,25H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.903 g/mol  logS: -6.86244  SlogP: 5.93147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145193  Sterimol/B1: 2.00905  Sterimol/B2: 5.07206  Sterimol/B3: 6.33593
  Sterimol/B4: 9.54826  Sterimol/L: 15.5671 
 
 Surface and Volume Properties
  Accessible surface: 646.991  Positive charged surface: 394.853  Negative charged surface: 238.243  Volume: 376.125
  Hydrophobic surface: 558.479  Hydrophilic surface: 88.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03066535
PUBCHEM-ZINC03740815