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ENAMINE-ZINC06654250

 MMsINC code: MMs01694143
Type: Neutral
Formula: C16H19ClN4O4
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(=O)NCCC)C1=O)C
InChI:   InChI=1/C16H19ClN4O4/c1-3-8-18-14(24)19-12(22)9-21-13(23)16(2,20-15(21)25)10-4-6-11(17)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,20,25)(H2,18,19,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.805 g/mol  logS: -3.79397  SlogP: 1.6543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528668  Sterimol/B1: 3.80527  Sterimol/B2: 3.90285  Sterimol/B3: 5.75714
  Sterimol/B4: 5.85484  Sterimol/L: 17.3573 
 
 Surface and Volume Properties
  Accessible surface: 614.928  Positive charged surface: 353.947  Negative charged surface: 260.982  Volume: 323.375
  Hydrophobic surface: 397.256  Hydrophilic surface: 217.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.