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ASINEX-ZINC04858269

 MMsINC code: MMs00386167
Type: Neutral
Formula: C20H20Cl2N4O
SMILES:   Clc1cc(NC(=O)CN2CCC(n3c4c(nc3)cccc4)CC2)ccc1Cl
InChI:   InChI=1/C20H20Cl2N4O/c21-16-6-5-14(11-17(16)22)24-20(27)12-25-9-7-15(8-10-25)26-13-23-18-3-1-2-4-19(18)26/h1-6,11,13,15H,7-10,12H2,(H,24,27)

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Potential Energy
Epot(MMFF94)=84.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.313 g/mol  logS: -5.61387  SlogP: 4.7142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530739  Sterimol/B1: 2.60677  Sterimol/B2: 4.58928  Sterimol/B3: 4.73842
  Sterimol/B4: 5.00394  Sterimol/L: 20.4764 
 
 Surface and Volume Properties
  Accessible surface: 657.014  Positive charged surface: 366.228  Negative charged surface: 290.786  Volume: 361.375
  Hydrophobic surface: 591.161  Hydrophilic surface: 65.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00386168
ASINEX-ZINC04858269