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AURORAFEINCHEMIE-ZINC05307367

 MMsINC code: MMs00473647
Type: Neutral
Formula: C18H22ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NCC(O)=O
InChI:   InChI=1/C18H22ClN3O4/c1-10(2)6-13(17(25)20-9-16(23)24)21-18(26)15-8-11-7-12(19)4-5-14(11)22(15)3/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,20,25)(H,21,26)(H,23,24)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.844 g/mol  logS: -4.32996  SlogP: 2.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710884  Sterimol/B1: 2.51256  Sterimol/B2: 2.90673  Sterimol/B3: 4.92532
  Sterimol/B4: 7.59632  Sterimol/L: 19.0099 
 
 Surface and Volume Properties
  Accessible surface: 630.818  Positive charged surface: 352.997  Negative charged surface: 272.325  Volume: 347.375
  Hydrophobic surface: 431.628  Hydrophilic surface: 199.19
 
 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


MMs00473648
AURORAFEINCHEMIE-ZINC05307367