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CHEMDIV-ZINC06877240

 MMsINC code: MMs01052437
Type: Neutral
Formula: C19H28ClN3O4
SMILES:   Clc1cc(NC(=O)N2CCC(CC2)CN2CCOCC2)c(OC)cc1OC
InChI:   InChI=1/C19H28ClN3O4/c1-25-17-12-18(26-2)16(11-15(17)20)21-19(24)23-5-3-14(4-6-23)13-22-7-9-27-10-8-22/h11-12,14H,3-10,13H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.903 g/mol  logS: -2.97533  SlogP: 2.9333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04293  Sterimol/B1: 2.34403  Sterimol/B2: 3.29431  Sterimol/B3: 3.9456
  Sterimol/B4: 8.3076  Sterimol/L: 19.4496 
 
 Surface and Volume Properties
  Accessible surface: 675.003  Positive charged surface: 540.418  Negative charged surface: 134.585  Volume: 372
  Hydrophobic surface: 618.986  Hydrophilic surface: 56.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01052438
CHEMDIV-ZINC06877240