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COMGENEX-ZINC04591528

 MMsINC code: MMs01150894
Type: Neutral
Formula: C18H22ClN3O5
SMILES:   Clc1ccc(N2CN(CC2=O)C(=O)CN(C(=O)CCCC(OC)=O)C)cc1
InChI:   InChI=1/C18H22ClN3O5/c1-20(15(23)4-3-5-18(26)27-2)10-16(24)21-11-17(25)22(12-21)14-8-6-13(19)7-9-14/h6-9H,3-5,10-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.843 g/mol  logS: -2.57655  SlogP: 1.2744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0416962  Sterimol/B1: 2.14089  Sterimol/B2: 2.42164  Sterimol/B3: 5.19735
  Sterimol/B4: 7.58985  Sterimol/L: 22.7753 
 
 Surface and Volume Properties
  Accessible surface: 683.128  Positive charged surface: 444.568  Negative charged surface: 238.559  Volume: 357.875
  Hydrophobic surface: 532.13  Hydrophilic surface: 150.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.