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CHEMDIV-ZINC02457349

 MMsINC code: MMs00876354
Type: Neutral
Formula: C22H26ClN3O3
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)C(=O)c1occc1)C(=O)NC1CCCC1
InChI:   InChI=1/C22H26ClN3O3/c23-17-9-7-16(8-10-17)20(21(27)24-18-4-1-2-5-18)25-11-13-26(14-12-25)22(28)19-6-3-15-29-19/h3,6-10,15,18,20H,1-2,4-5,11-14H2,(H,24,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.921 g/mol  logS: -4.854  SlogP: 3.5864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067221  Sterimol/B1: 3.24352  Sterimol/B2: 3.34307  Sterimol/B3: 3.93102
  Sterimol/B4: 10.3149  Sterimol/L: 17.213 
 
 Surface and Volume Properties
  Accessible surface: 688.277  Positive charged surface: 423.094  Negative charged surface: 265.183  Volume: 390.75
  Hydrophobic surface: 628.551  Hydrophilic surface: 59.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00876355
CHEMDIV-ZINC02457349