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IBS-ZINC02315171

 MMsINC code: MMs01830448
Type: Neutral
Formula: C22H24ClN3O
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)c2c3c([nH]c2C)cccc3)c(cc1)C
InChI:   InChI=1/C22H24ClN3O/c1-15-7-8-17(23)13-20(15)26-11-9-25(10-12-26)14-21(27)22-16(2)24-19-6-4-3-5-18(19)22/h3-8,13,24H,9-12,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.907 g/mol  logS: -4.95632  SlogP: 4.44304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540638  Sterimol/B1: 2.56536  Sterimol/B2: 3.28461  Sterimol/B3: 5.40771
  Sterimol/B4: 7.33943  Sterimol/L: 18.5025 
 
 Surface and Volume Properties
  Accessible surface: 650.073  Positive charged surface: 378.296  Negative charged surface: 267.343  Volume: 372.375
  Hydrophobic surface: 589.219  Hydrophilic surface: 60.854
 
 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


MMs01830449
IBS-ZINC02315171