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PUBCHEM-ZINC06910060

 MMsINC code: MMs03900120
Type: Neutral
Formula: C18H22ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)NCCC(O)=O
InChI:   InChI=1/C18H22ClN3O4/c1-10(2)16(18(26)20-7-6-15(23)24)21-17(25)14-9-11-8-12(19)4-5-13(11)22(14)3/h4-5,8-10,16H,6-7H2,1-3H3,(H,20,26)(H,21,25)(H,23,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.844 g/mol  logS: -3.38321  SlogP: 2.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058761  Sterimol/B1: 2.36066  Sterimol/B2: 4.09137  Sterimol/B3: 5.73071
  Sterimol/B4: 6.41842  Sterimol/L: 19.817 
 
 Surface and Volume Properties
  Accessible surface: 644.007  Positive charged surface: 369.212  Negative charged surface: 268.819  Volume: 349.75
  Hydrophobic surface: 449.918  Hydrophilic surface: 194.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03900121
PUBCHEM-ZINC06910060