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PUBCHEM-ZINC00602494

 MMsINC code: MMs02711516
Type: Neutral
Formula: C21H23Cl2N5O2
SMILES:   Clc1ccc(Cl)cc1Nc1nc(ncc1)Nc1ccc(OCC(O)CN(C)C)cc1
InChI:   InChI=1/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.354 g/mol  logS: -5.65569  SlogP: 4.5719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018137  Sterimol/B1: 1.969  Sterimol/B2: 4.61914  Sterimol/B3: 5.51292
  Sterimol/B4: 5.82691  Sterimol/L: 22.8414 
 
 Surface and Volume Properties
  Accessible surface: 739.92  Positive charged surface: 458.716  Negative charged surface: 281.204  Volume: 407
  Hydrophobic surface: 640.797  Hydrophilic surface: 99.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02711517
PUBCHEM-ZINC00602494