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CHEMDIV-ZINC03026096

 MMsINC code: MMs00904451
Type: Neutral
Formula: C22H26ClN3O2
SMILES:   Clc1ccccc1CN1C(CCC1=O)C(=O)NCCCN(C)c1ccccc1
InChI:   InChI=1/C22H26ClN3O2/c1-25(18-9-3-2-4-10-18)15-7-14-24-22(28)20-12-13-21(27)26(20)16-17-8-5-6-11-19(17)23/h2-6,8-11,20H,7,12-16H2,1H3,(H,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.922 g/mol  logS: -4.48793  SlogP: 3.7401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478692  Sterimol/B1: 2.04717  Sterimol/B2: 3.55328  Sterimol/B3: 3.72189
  Sterimol/B4: 7.64391  Sterimol/L: 20.2573 
 
 Surface and Volume Properties
  Accessible surface: 686.602  Positive charged surface: 427.647  Negative charged surface: 258.955  Volume: 388
  Hydrophobic surface: 609.526  Hydrophilic surface: 77.076
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.