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NCID-ZINC05582291

 MMsINC code: MMs02478109
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   ClCC1c2c(N(C1)C(=O)c1[nH]c3c(c1)cc(OC)cc3)cc(N)cc2
InChI:   InChI=1/C19H18ClN3O2/c1-25-14-3-5-16-11(6-14)7-17(22-16)19(24)23-10-12(9-20)15-4-2-13(21)8-18(15)23/h2-8,12,22H,9-10,21H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -4.28667  SlogP: 3.7415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127952  Sterimol/B1: 2.74448  Sterimol/B2: 3.27119  Sterimol/B3: 4.80628
  Sterimol/B4: 5.95436  Sterimol/L: 18.4026 
 
 Surface and Volume Properties
  Accessible surface: 588.042  Positive charged surface: 355.263  Negative charged surface: 227.096  Volume: 323.875
  Hydrophobic surface: 416.285  Hydrophilic surface: 171.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.