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ASINEX-ZINC04412876

 MMsINC code: MMs00334052
Type: Neutral
Formula: C19H21ClN4O5
SMILES:   Clc1cc(NC(=O)c2oc([N+](=O)[O-])cc2)ccc1N1CCN(CC1)C(=O)CCC
InChI:   InChI=1/C19H21ClN4O5/c1-2-3-17(25)23-10-8-22(9-11-23)15-5-4-13(12-14(15)20)21-19(26)16-6-7-18(29-16)24(27)28/h4-7,12H,2-3,8-11H2,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=159.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.853 g/mol  logS: -5.8094  SlogP: 3.5422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433217  Sterimol/B1: 2.52879  Sterimol/B2: 2.58614  Sterimol/B3: 5.20088
  Sterimol/B4: 6.90492  Sterimol/L: 22.8193 
 
 Surface and Volume Properties
  Accessible surface: 689.168  Positive charged surface: 393.697  Negative charged surface: 295.472  Volume: 366.625
  Hydrophobic surface: 470.047  Hydrophilic surface: 219.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.