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IBS-ZINC06760301

 MMsINC code: MMs01970795
Type: Neutral
Formula: C18H18ClN3O4
SMILES:   Clc1cc(NC(=O)CC2N(CCNC2=O)C(=O)c2occc2)c(cc1)C
InChI:   InChI=1/C18H18ClN3O4/c1-11-4-5-12(19)9-13(11)21-16(23)10-14-17(24)20-6-7-22(14)18(25)15-3-2-8-26-15/h2-5,8-9,14H,6-7,10H2,1H3,(H,20,24)(H,21,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.812 g/mol  logS: -4.27111  SlogP: 2.21082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754552  Sterimol/B1: 2.89273  Sterimol/B2: 3.89459  Sterimol/B3: 4.37675
  Sterimol/B4: 8.31985  Sterimol/L: 14.0102 
 
 Surface and Volume Properties
  Accessible surface: 582.002  Positive charged surface: 325.03  Negative charged surface: 256.972  Volume: 330.125
  Hydrophobic surface: 468.149  Hydrophilic surface: 113.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.