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IBS-ZINC06759903

 MMsINC code: MMs01970281
Type: Neutral
Formula: C18H24ClN3O4
SMILES:   Clc1ccc(cc1)C(CC(=O)NC(C(O)=O)C)CNC(=O)C1NCCC1
InChI:   InChI=1/C18H24ClN3O4/c1-11(18(25)26)22-16(23)9-13(12-4-6-14(19)7-5-12)10-21-17(24)15-3-2-8-20-15/h4-7,11,13,15,20H,2-3,8-10H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t11-,13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.86 g/mol  logS: -2.89819  SlogP: 1.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536713  Sterimol/B1: 3.57804  Sterimol/B2: 3.81362  Sterimol/B3: 5.05168
  Sterimol/B4: 6.51142  Sterimol/L: 18.8334 
 
 Surface and Volume Properties
  Accessible surface: 650.722  Positive charged surface: 418.782  Negative charged surface: 231.939  Volume: 352
  Hydrophobic surface: 444.987  Hydrophilic surface: 205.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.