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ASINEX-ZINC05000436

 MMsINC code: MMs00429477
Type: Neutral
Formula: C23H27ClN4O
SMILES:   Clc1nc2c(cc(OC)cc2)c(N2CCN(CC2)C)c1CNCc1ccccc1
InChI:   InChI=1/C23H27ClN4O/c1-27-10-12-28(13-11-27)22-19-14-18(29-2)8-9-21(19)26-23(24)20(22)16-25-15-17-6-4-3-5-7-17/h3-9,14,25H,10-13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.949 g/mol  logS: -4.55189  SlogP: 4.4712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133937  Sterimol/B1: 2.0049  Sterimol/B2: 4.04474  Sterimol/B3: 4.38992
  Sterimol/B4: 10.8678  Sterimol/L: 17.2462 
 
 Surface and Volume Properties
  Accessible surface: 681.328  Positive charged surface: 468.821  Negative charged surface: 208.678  Volume: 400.375
  Hydrophobic surface: 614.408  Hydrophilic surface: 66.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00429478
ASINEX-ZINC05000436