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ENAMINE-ZINC05271821

 MMsINC code: MMs01606891
Type: Neutral
Formula: C19H18Cl2N3O3+
SMILES:   Clc1cc(ccc1Cl)C(NC(=O)COC(=O)c1[nH+]c2n(c1)C=CC(=C2)C)C
InChI:   InChI=1/C19H17Cl2N3O3/c1-11-5-6-24-9-16(23-17(24)7-11)19(26)27-10-18(25)22-12(2)13-3-4-14(20)15(21)8-13/h3-9,12H,10H2,1-2H3,(H,22,25)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=54.4194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.277 g/mol  logS: -5.19264  SlogP: 3.6263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358339  Sterimol/B1: 2.45884  Sterimol/B2: 4.23084  Sterimol/B3: 5.02948
  Sterimol/B4: 7.03188  Sterimol/L: 21.1465 
 
 Surface and Volume Properties
  Accessible surface: 684.984  Positive charged surface: 386.816  Negative charged surface: 298.168  Volume: 362
  Hydrophobic surface: 509.688  Hydrophilic surface: 175.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01606892
ENAMINE-ZINC05271821