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PUBCHEM-ZINC03687182

 MMsINC code: MMs03041884
Type: Neutral
Formula: C23H24ClN3O
SMILES:   Clc1cc(c2[nH]c(-c3c4c(nccc4)c(OC)cc3)c(c2c1)CCCCN)C
InChI:   InChI=1/C23H24ClN3O/c1-14-12-15(24)13-19-17(6-3-4-10-25)22(27-21(14)19)18-8-9-20(28-2)23-16(18)7-5-11-26-23/h5,7-9,11-13,27H,3-4,6,10,25H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.918 g/mol  logS: -5.73357  SlogP: 5.63489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249249  Sterimol/B1: 2.19558  Sterimol/B2: 2.89377  Sterimol/B3: 6.9157
  Sterimol/B4: 11.0228  Sterimol/L: 16.4663 
 
 Surface and Volume Properties
  Accessible surface: 679.299  Positive charged surface: 455.702  Negative charged surface: 216.427  Volume: 384
  Hydrophobic surface: 570.673  Hydrophilic surface: 108.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03041885
PUBCHEM-ZINC03687182