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CHEMDIV-ZINC06737584

 MMsINC code: MMs01005832
Type: Neutral
Formula: C18H18Cl2N4O
SMILES:   Clc1cc(NC(=O)CCc2nc3cccnc3n2CCC)cc(Cl)c1
InChI:   InChI=1/C18H18Cl2N4O/c1-2-8-24-16(23-15-4-3-7-21-18(15)24)5-6-17(25)22-14-10-12(19)9-13(20)11-14/h3-4,7,9-11H,2,5-6,8H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.275 g/mol  logS: -5.42027  SlogP: 4.98577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409796  Sterimol/B1: 2.27557  Sterimol/B2: 2.74368  Sterimol/B3: 3.84468
  Sterimol/B4: 8.97346  Sterimol/L: 18.3669 
 
 Surface and Volume Properties
  Accessible surface: 639.682  Positive charged surface: 351.083  Negative charged surface: 288.599  Volume: 342.25
  Hydrophobic surface: 543.949  Hydrophilic surface: 95.733
 
 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: no related molecules available.