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ENAMINE-ZINC05545917

 MMsINC code: MMs01620755
Type: Neutral
Formula: C21H24ClN3O
SMILES:   Clc1ccc(cc1)C(=O)NC(C)c1nc2c(n1CCCCC)cccc2
InChI:   InChI=1/C21H24ClN3O/c1-3-4-7-14-25-19-9-6-5-8-18(19)24-20(25)15(2)23-21(26)16-10-12-17(22)13-11-16/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.896 g/mol  logS: -6.06536  SlogP: 5.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152334  Sterimol/B1: 2.177  Sterimol/B2: 3.58501  Sterimol/B3: 5.68218
  Sterimol/B4: 11.8355  Sterimol/L: 16.237 
 
 Surface and Volume Properties
  Accessible surface: 670.785  Positive charged surface: 377.187  Negative charged surface: 293.599  Volume: 367.625
  Hydrophobic surface: 581.368  Hydrophilic surface: 89.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.