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PEAKDALE-ZINC04261643

 MMsINC code: MMs02616056
Type: Neutral
Formula: C25H32ClN3O
SMILES:   Clc1ccc(cc1)C(=O)N(C1CCN(CC1)Cc1ccccc1)C1CCN(CC1)C
InChI:   InChI=1/C25H32ClN3O/c1-27-15-11-23(12-16-27)29(25(30)21-7-9-22(26)10-8-21)24-13-17-28(18-14-24)19-20-5-3-2-4-6-20/h2-10,23-24H,11-19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=282.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.004 g/mol  logS: -4.82775  SlogP: 4.8074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105413  Sterimol/B1: 3.15017  Sterimol/B2: 3.47169  Sterimol/B3: 5.2704
  Sterimol/B4: 8.51223  Sterimol/L: 17.5773 
 
 Surface and Volume Properties
  Accessible surface: 690.6  Positive charged surface: 462.501  Negative charged surface: 228.099  Volume: 417.75
  Hydrophobic surface: 665.271  Hydrophilic surface: 25.329
 
 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


MMs02616057
PEAKDALE-ZINC04261643