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ASINEX-ZINC04993115

MMsINC code: MMs00425326

Type: Neutral
Formula: C18H17ClN2O3
SMILES:   Clc1ccc(OCCN2c3c(cccc3)C(NC(=O)C)C2=O)cc1
InChI:   InChI=1/C18H17ClN2O3/c1-12(22)20-17-15-4-2-3-5-16(15)21(18(17)23)10-11-24-14-8-6-13(19)7-9-14/h2-9,17H,10-11H2,1H3,(H,20,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.798 g/mol  logS: -4.36232  SlogP: 3.0383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109042  Sterimol/B1: 2.54327  Sterimol/B2: 4.00763  Sterimol/B3: 4.07453
  Sterimol/B4: 9.17984  Sterimol/L: 16.6112 
 
 Surface and Volume Properties
  Accessible surface: 586.67  Positive charged surface: 318.652  Negative charged surface: 268.019  Volume: 314.125
  Hydrophobic surface: 516.606  Hydrophilic surface: 70.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.