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PUBCHEM-ZINC02582444

 MMsINC code: MMs02904306
Type: Neutral
Formula: C25H26ClN3O
SMILES:   Clc1cc(N2CCN(CC2)CC(=O)N(c2ccccc2)c2ccccc2)c(cc1)C
InChI:   InChI=1/C25H26ClN3O/c1-20-12-13-21(26)18-24(20)28-16-14-27(15-17-28)19-25(30)29(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,18H,14-17,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.956 g/mol  logS: -5.96808  SlogP: 5.13532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855828  Sterimol/B1: 2.46201  Sterimol/B2: 4.68128  Sterimol/B3: 5.72027
  Sterimol/B4: 7.25432  Sterimol/L: 17.7891 
 
 Surface and Volume Properties
  Accessible surface: 709.881  Positive charged surface: 415.408  Negative charged surface: 294.472  Volume: 413.875
  Hydrophobic surface: 678.359  Hydrophilic surface: 31.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02904307
PUBCHEM-ZINC02582444