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CHEMDIV-ZINC02952017

 MMsINC code: MMs00897329
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(cc1)CCNC(=O)CCCCCN1C(=O)c2c(NC1=O)cccc2
InChI:   InChI=1/C22H24ClN3O3/c23-17-11-9-16(10-12-17)13-14-24-20(27)8-2-1-5-15-26-21(28)18-6-3-4-7-19(18)25-22(26)29/h3-4,6-7,9-12H,1-2,5,8,13-15H2,(H,24,27)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.05537  SlogP: 4.24697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355665  Sterimol/B1: 2.29202  Sterimol/B2: 3.30499  Sterimol/B3: 4.36719
  Sterimol/B4: 6.25979  Sterimol/L: 24.4343 
 
 Surface and Volume Properties
  Accessible surface: 728.465  Positive charged surface: 430.653  Negative charged surface: 297.812  Volume: 389.5
  Hydrophobic surface: 589.609  Hydrophilic surface: 138.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.