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CHEMDIV-ZINC06935651

 MMsINC code: MMs01064553
Type: Neutral
Formula: C23H24ClN3O
SMILES:   Clc1ccc(cc1)-c1nc(c2n1CCCCC2)C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C23H24ClN3O/c1-16-6-8-17(9-7-16)15-25-23(28)21-20-5-3-2-4-14-27(20)22(26-21)18-10-12-19(24)13-11-18/h6-13H,2-5,14-15H2,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.918 g/mol  logS: -6.78603  SlogP: 5.70109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490414  Sterimol/B1: 3.61363  Sterimol/B2: 3.62765  Sterimol/B3: 6.65838
  Sterimol/B4: 7.27813  Sterimol/L: 17.4035 
 
 Surface and Volume Properties
  Accessible surface: 689.452  Positive charged surface: 414.42  Negative charged surface: 275.032  Volume: 384
  Hydrophobic surface: 633.44  Hydrophilic surface: 56.012
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.