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ENAMINE-ZINC03294625

 MMsINC code: MMs01355156
Type: Neutral
Formula: C26H20ClN3O2
SMILES:   Clc1ccccc1C(CNC(=O)C1=CC(=O)Nc2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C26H20ClN3O2/c27-22-10-4-1-7-16(22)20(21-14-28-23-11-5-2-9-18(21)23)15-29-26(32)19-13-25(31)30-24-12-6-3-8-17(19)24/h1-14,20,28H,15H2,(H,29,32)(H,30,31)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.918 g/mol  logS: -6.89337  SlogP: 5.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129356  Sterimol/B1: 2.25722  Sterimol/B2: 3.05014  Sterimol/B3: 6.11893
  Sterimol/B4: 9.1899  Sterimol/L: 17.9554 
 
 Surface and Volume Properties
  Accessible surface: 693.337  Positive charged surface: 341.325  Negative charged surface: 346.89  Volume: 407.375
  Hydrophobic surface: 551.994  Hydrophilic surface: 141.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.