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ENAMINE-ZINC06508114

 MMsINC code: MMs01664814
Type: Neutral
Formula: C20H23ClN4O4
SMILES:   Clc1cc(ccc1)C(OCc1nc2N(CCCC)C(=O)NC(=O)c2n1CCC)=O
InChI:   InChI=1/C20H23ClN4O4/c1-3-5-10-25-17-16(18(26)23-20(25)28)24(9-4-2)15(22-17)12-29-19(27)13-7-6-8-14(21)11-13/h6-8,11H,3-5,9-10,12H2,1-2H3,(H,23,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.141581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.881 g/mol  logS: -5.08324  SlogP: 4.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121325  Sterimol/B1: 2.40028  Sterimol/B2: 4.49046  Sterimol/B3: 5.1296
  Sterimol/B4: 10.3121  Sterimol/L: 15.6298 
 
 Surface and Volume Properties
  Accessible surface: 696.641  Positive charged surface: 415.348  Negative charged surface: 281.294  Volume: 381.25
  Hydrophobic surface: 488  Hydrophilic surface: 208.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.