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IBS-ZINC02315144

 MMsINC code: MMs01830436
Type: Neutral
Formula: C23H26ClN3O
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)c2c3c([nH]c2C)cc(cc3)C)c(cc1)C
InChI:   InChI=1/C23H26ClN3O/c1-15-4-7-19-20(12-15)25-17(3)23(19)22(28)14-26-8-10-27(11-9-26)21-13-18(24)6-5-16(21)2/h4-7,12-13,25H,8-11,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.934 g/mol  logS: -5.43024  SlogP: 4.75146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432672  Sterimol/B1: 3.44388  Sterimol/B2: 3.73118  Sterimol/B3: 4.49248
  Sterimol/B4: 7.05832  Sterimol/L: 20.1524 
 
 Surface and Volume Properties
  Accessible surface: 688.835  Positive charged surface: 408.177  Negative charged surface: 275.52  Volume: 388
  Hydrophobic surface: 623.916  Hydrophilic surface: 64.919
 
 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


MMs01830437
IBS-ZINC02315144