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IFLAB-ZINC04033564

 MMsINC code: MMs02008652
Type: Neutral
Formula: C18H16ClN3O
SMILES:   Clc1cc(N2CC(CC2=O)c2[nH]c3c(n2)cccc3)ccc1C
InChI:   InChI=1/C18H16ClN3O/c1-11-6-7-13(9-14(11)19)22-10-12(8-17(22)23)18-20-15-4-2-3-5-16(15)21-18/h2-7,9,12H,8,10H2,1H3,(H,20,21)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.799 g/mol  logS: -4.36195  SlogP: 4.04522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488892  Sterimol/B1: 2.9208  Sterimol/B2: 3.43357  Sterimol/B3: 4.17084
  Sterimol/B4: 5.8957  Sterimol/L: 17.4878 
 
 Surface and Volume Properties
  Accessible surface: 560.293  Positive charged surface: 299.06  Negative charged surface: 261.233  Volume: 301.25
  Hydrophobic surface: 484.738  Hydrophilic surface: 75.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.