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COMGENEX-ZINC06690386

 MMsINC code: MMs01185742
Type: Neutral
Formula: C15H17Cl2N3O
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(C(=O)C)CC
InChI:   InChI=1/C15H17Cl2N3O/c1-3-19(11(2)21)10-15-18-6-7-20(15)9-12-4-5-13(16)14(17)8-12/h4-8H,3,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.227 g/mol  logS: -3.32612  SlogP: 4.1394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171583  Sterimol/B1: 2.29201  Sterimol/B2: 4.82071  Sterimol/B3: 5.69708
  Sterimol/B4: 6.75567  Sterimol/L: 14.2168 
 
 Surface and Volume Properties
  Accessible surface: 540.235  Positive charged surface: 293.68  Negative charged surface: 246.554  Volume: 296.75
  Hydrophobic surface: 457.707  Hydrophilic surface: 82.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.