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IBS-ZINC04909612

 MMsINC code: MMs01907512
Type: Neutral
Formula: C23H22ClN3O2
SMILES:   Clc1ccccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)N1CCCC1
InChI:   InChI=1/C23H22ClN3O2/c1-26-15-16(17-8-3-5-11-21(17)26)14-20(23(29)27-12-6-7-13-27)25-22(28)18-9-2-4-10-19(18)24/h2-5,8-11,14-15H,6-7,12-13H2,1H3,(H,25,28)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.901 g/mol  logS: -5.40744  SlogP: 4.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653306  Sterimol/B1: 3.75729  Sterimol/B2: 4.25193  Sterimol/B3: 4.80182
  Sterimol/B4: 8.14245  Sterimol/L: 15.9742 
 
 Surface and Volume Properties
  Accessible surface: 639.568  Positive charged surface: 366.878  Negative charged surface: 267.271  Volume: 383
  Hydrophobic surface: 580.782  Hydrophilic surface: 58.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.