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PUBCHEM-ZINC06423770

 MMsINC code: MMs03723414
Type: Neutral
Formula: C16H18Cl2N4O
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CN1CC(CCC1)C(=O)N
InChI:   InChI=1/C16H18Cl2N4O/c17-12-3-4-13(14(18)6-12)15-11(7-20-21-15)9-22-5-1-2-10(8-22)16(19)23/h3-4,6-7,10H,1-2,5,8-9H2,(H2,19,23)(H,20,21)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.253 g/mol  logS: -4.14355  SlogP: 3.3472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188509  Sterimol/B1: 3.02549  Sterimol/B2: 4.10533  Sterimol/B3: 5.31438
  Sterimol/B4: 8.16092  Sterimol/L: 12.9602 
 
 Surface and Volume Properties
  Accessible surface: 541.659  Positive charged surface: 313.982  Negative charged surface: 227.678  Volume: 306
  Hydrophobic surface: 378.274  Hydrophilic surface: 163.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03723415
PUBCHEM-ZINC06423770