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ASINEX-ZINC04861290

 MMsINC code: MMs00387980
Type: Neutral
Formula: C25H28ClN3O
SMILES:   Clc1nc2c(cc1CN(C(=O)Nc1cc(ccc1)C)C1CCCC1)cc(cc2C)C
InChI:   InChI=1/C25H28ClN3O/c1-16-7-6-8-21(13-16)27-25(30)29(22-9-4-5-10-22)15-20-14-19-12-17(2)11-18(3)23(19)28-24(20)26/h6-8,11-14,22H,4-5,9-10,15H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.972 g/mol  logS: -6.78842  SlogP: 7.05656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822711  Sterimol/B1: 2.31459  Sterimol/B2: 5.51642  Sterimol/B3: 5.84787
  Sterimol/B4: 6.67841  Sterimol/L: 18.5155 
 
 Surface and Volume Properties
  Accessible surface: 683.442  Positive charged surface: 406.647  Negative charged surface: 273.335  Volume: 412.75
  Hydrophobic surface: 638.275  Hydrophilic surface: 45.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.