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IBS-ZINC04695999

 MMsINC code: MMs01888944
Type: Neutral
Formula: C20H24ClN3
SMILES:   Clc1nc(NC(C)C23CC4CC(C2)CC(C3)C4)c2c(n1)cccc2
InChI:   InChI=1/C20H24ClN3/c1-12(20-9-13-6-14(10-20)8-15(7-13)11-20)22-18-16-4-2-3-5-17(16)23-19(21)24-18/h2-5,12-15H,6-11H2,1H3,(H,22,23,24)/t12-,13-,14+,15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.886 g/mol  logS: -7.6231  SlogP: 5.3  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118474  Sterimol/B1: 2.32237  Sterimol/B2: 4.07287  Sterimol/B3: 5.40527
  Sterimol/B4: 6.83242  Sterimol/L: 14.7286 
 
 Surface and Volume Properties
  Accessible surface: 558.412  Positive charged surface: 337.886  Negative charged surface: 215.375  Volume: 328.75
  Hydrophobic surface: 501.127  Hydrophilic surface: 57.285
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.