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IBS-ZINC06760300

 MMsINC code: MMs01970794
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.891 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: 0.14587  Sterimol/B1: 2.01466  Sterimol/B2: 5.97413  Sterimol/B3: 6.36237
  Sterimol/B4: 7.97174  Sterimol/L: 14.6132 
 
 Surface and Volume Properties
  Accessible surface: 596.139  Positive charged surface: 336.355  Negative charged surface: 259.784  Volume: 328.75
  Hydrophobic surface: 497.432  Hydrophilic surface: 98.707
 
 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.