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NIH-ZINC04040493

 MMsINC code: MMs02528655
Type: Neutral
Formula: C21H26Cl2N6O3
SMILES:   Clc1cc(ccc1Cl)CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCCCN1CCOCC1
InChI:   InChI=1/C21H26Cl2N6O3/c1-26-17-18(25-20(26)24-6-3-7-28-8-10-32-11-9-28)27(2)21(31)29(19(17)30)13-14-4-5-15(22)16(23)12-14/h4-5,12H,3,6-11,13H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.384 g/mol  logS: -4.71415  SlogP: 3.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522485  Sterimol/B1: 2.19296  Sterimol/B2: 2.19376  Sterimol/B3: 7.25703
  Sterimol/B4: 7.96397  Sterimol/L: 21.3348 
 
 Surface and Volume Properties
  Accessible surface: 755.967  Positive charged surface: 535.469  Negative charged surface: 220.498  Volume: 426.875
  Hydrophobic surface: 643.21  Hydrophilic surface: 112.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs02528656
NIH-ZINC04040493