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AURORAFEINCHEMIE-ZINC04000356

 MMsINC code: MMs00460593
Type: Neutral
Formula: C20H24ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C20H24ClN3O4/c1-11(2)17(19(26)24-8-4-5-15(24)20(27)28)22-18(25)16-10-12-9-13(21)6-7-14(12)23(16)3/h6-7,9-11,15,17H,4-5,8H2,1-3H3,(H,22,25)(H,27,28)/t15-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.882 g/mol  logS: -3.94768  SlogP: 3.0209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974321  Sterimol/B1: 2.65367  Sterimol/B2: 2.7266  Sterimol/B3: 6.32657
  Sterimol/B4: 6.8798  Sterimol/L: 17.6373 
 
 Surface and Volume Properties
  Accessible surface: 641.288  Positive charged surface: 382.16  Negative charged surface: 254.537  Volume: 370.5
  Hydrophobic surface: 485.231  Hydrophilic surface: 156.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00460594
AURORAFEINCHEMIE-ZINC04000356