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PUBCHEM-ZINC00695307

 MMsINC code: MMs02729882
Type: Neutral
Formula: C23H24ClN3O2
SMILES:   Clc1cc(ccc1)C(CC(=O)NC1CCCCNC1=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H24ClN3O2/c24-16-7-5-6-15(12-16)18(19-14-26-20-9-2-1-8-17(19)20)13-22(28)27-21-10-3-4-11-25-23(21)29/h1-2,5-9,12,14,18,21,26H,3-4,10-11,13H2,(H,25,29)(H,27,28)/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.917 g/mol  logS: -5.06777  SlogP: 4.1282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118152  Sterimol/B1: 2.16004  Sterimol/B2: 3.35583  Sterimol/B3: 5.15435
  Sterimol/B4: 9.63251  Sterimol/L: 17.5218 
 
 Surface and Volume Properties
  Accessible surface: 683.642  Positive charged surface: 397.249  Negative charged surface: 281.677  Volume: 385.875
  Hydrophobic surface: 554.32  Hydrophilic surface: 129.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.