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IFLAB-ZINC04850816

 MMsINC code: MMs02064774
Type: Neutral
Formula: C21H26ClN3O
SMILES:   Clc1ccc(cc1)C(=O)NCC(N1CCN(CC1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H26ClN3O/c1-16-3-5-17(6-4-16)20(25-13-11-24(2)12-14-25)15-23-21(26)18-7-9-19(22)10-8-18/h3-10,20H,11-15H2,1-2H3,(H,23,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.912 g/mol  logS: -4.45174  SlogP: 3.46242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758199  Sterimol/B1: 1.99262  Sterimol/B2: 3.00416  Sterimol/B3: 4.11335
  Sterimol/B4: 9.8614  Sterimol/L: 18.653 
 
 Surface and Volume Properties
  Accessible surface: 657.003  Positive charged surface: 426.051  Negative charged surface: 230.952  Volume: 368.75
  Hydrophobic surface: 614.763  Hydrophilic surface: 42.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02064775
IFLAB-ZINC04850816