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IBS-ZINC02293096

 MMsINC code: MMs01825520
Type: Neutral
Formula: C24H28ClN3O2
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)c2c3cc(OC)ccc3n(C)c2C)c(cc1)C
InChI:   InChI=1/C24H28ClN3O2/c1-16-5-6-18(25)13-22(16)28-11-9-27(10-12-28)15-23(29)24-17(2)26(3)21-8-7-19(30-4)14-20(21)24/h5-8,13-14H,9-12,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.96 g/mol  logS: -4.90071  SlogP: 4.82124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408022  Sterimol/B1: 2.53813  Sterimol/B2: 3.99141  Sterimol/B3: 5.443
  Sterimol/B4: 7.79884  Sterimol/L: 19.1944 
 
 Surface and Volume Properties
  Accessible surface: 716.02  Positive charged surface: 464.873  Negative charged surface: 246.307  Volume: 416.875
  Hydrophobic surface: 665.765  Hydrophilic surface: 50.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01825521
IBS-ZINC02293096