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AURORAFEINCHEMIE-ZINC04000221

 MMsINC code: MMs00460488
Type: Neutral
Formula: C21H26ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(O)=O
InChI:   InChI=1/C21H26ClN3O4/c1-4-12(2)18(20(27)25-9-5-6-16(25)21(28)29)23-19(26)17-11-13-10-14(22)7-8-15(13)24(17)3/h7-8,10-12,16,18H,4-6,9H2,1-3H3,(H,23,26)(H,28,29)/t12-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.909 g/mol  logS: -4.4629  SlogP: 3.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990716  Sterimol/B1: 2.308  Sterimol/B2: 4.15968  Sterimol/B3: 5.03337
  Sterimol/B4: 8.66978  Sterimol/L: 17.673 
 
 Surface and Volume Properties
  Accessible surface: 666.242  Positive charged surface: 396.682  Negative charged surface: 263.515  Volume: 390.625
  Hydrophobic surface: 511.128  Hydrophilic surface: 155.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00460489
AURORAFEINCHEMIE-ZINC04000221