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NCID-ZINC01637742

 MMsINC code: MMs02280505
Type: Neutral
Formula: C22H19ClN2O5
SMILES:   ClC1=C(N2CCN(CC2)c2ccc(cc2)C(=O)C)C(=O)c2c(C1=O)c(O)ccc2O
InChI:   InChI=1/C22H19ClN2O5/c1-12(26)13-2-4-14(5-3-13)24-8-10-25(11-9-24)20-19(23)21(29)17-15(27)6-7-16(28)18(17)22(20)30/h2-7,27-28H,8-11H2,1H3

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Potential Energy
Epot(MMFF94)=226.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.856 g/mol  logS: -4.90259  SlogP: 3.0609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0410894  Sterimol/B1: 2.94955  Sterimol/B2: 3.17155  Sterimol/B3: 3.86382
  Sterimol/B4: 7.58257  Sterimol/L: 18.9114 
 
 Surface and Volume Properties
  Accessible surface: 642.732  Positive charged surface: 374.344  Negative charged surface: 268.388  Volume: 372.625
  Hydrophobic surface: 442.865  Hydrophilic surface: 199.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.