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PUBCHEM-ZINC06423771

 MMsINC code: MMs03723416
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-/m1/s1

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Potential Energy
Epot(MMFF94)=47.9619 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: 0.202254  Sterimol/B1: 2.43607  Sterimol/B2: 4.49163  Sterimol/B3: 6.02814
  Sterimol/B4: 7.80333  Sterimol/L: 12.0641 
 
 Surface and Volume Properties
  Accessible surface: 553.122  Positive charged surface: 318.303  Negative charged surface: 234.82  Volume: 313.875
  Hydrophobic surface: 392.115  Hydrophilic surface: 161.007
 
 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


MMs03723417
PUBCHEM-ZINC06423771