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IBS-ZINC05516336

 MMsINC code: MMs01954538
Type: Neutral
Formula: C22H24ClN3O
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)c2c3cc(ccc3[nH]c2)C)c(cc1)C
InChI:   InChI=1/C22H24ClN3O/c1-15-3-6-20-18(11-15)19(13-24-20)22(27)14-25-7-9-26(10-8-25)21-12-17(23)5-4-16(21)2/h3-6,11-13,24H,7-10,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.907 g/mol  logS: -5.11685  SlogP: 4.44304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478826  Sterimol/B1: 2.26512  Sterimol/B2: 3.83349  Sterimol/B3: 4.63888
  Sterimol/B4: 7.81225  Sterimol/L: 18.7544 
 
 Surface and Volume Properties
  Accessible surface: 659.489  Positive charged surface: 391.658  Negative charged surface: 261.924  Volume: 374.75
  Hydrophobic surface: 580.967  Hydrophilic surface: 78.522
 
 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


MMs01954539
IBS-ZINC05516336