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ENAMINE-ZINC05071900

 MMsINC code: MMs01583129
Type: Neutral
Formula: C23H17ClN4O
SMILES:   Clc1ccc(cc1)C1NC(=O)NC(=C1c1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C23H17ClN4O/c24-16-12-10-15(11-13-16)21-19(22-25-17-8-4-5-9-18(17)26-22)20(27-23(29)28-21)14-6-2-1-3-7-14/h1-13,21H,(H,25,26)(H2,27,28,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.869 g/mol  logS: -6.62364  SlogP: 5.2342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242531  Sterimol/B1: 2.71119  Sterimol/B2: 3.96852  Sterimol/B3: 4.65288
  Sterimol/B4: 9.14942  Sterimol/L: 12.8978 
 
 Surface and Volume Properties
  Accessible surface: 629.668  Positive charged surface: 325.243  Negative charged surface: 304.425  Volume: 367.75
  Hydrophobic surface: 516.656  Hydrophilic surface: 113.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.