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IBS-ZINC02241486

 MMsINC code: MMs01813441
Type: Neutral
Formula: C27H24ClN3O4
SMILES:   Clc1cc(-c2[nH]nc3c2C(N(CCCO)C3=O)c2cc(Oc3ccccc3)ccc2)c(O)cc1
C
InChI:   InChI=1/C27H24ClN3O4/c1-16-13-22(33)20(15-21(16)28)24-23-25(30-29-24)27(34)31(11-6-12-32)26(23)17-7-5-10-19(14-17)35-18-8-3-2-4-9-18/h2-5,7-10,13-15,26,32-33H,6,11-12H2,1H3,(H,29,30)/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=145.293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.959 g/mol  logS: -6.61421  SlogP: 5.55952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17447  Sterimol/B1: 2.55852  Sterimol/B2: 2.629  Sterimol/B3: 6.19285
  Sterimol/B4: 11.3274  Sterimol/L: 15.6944 
 
 Surface and Volume Properties
  Accessible surface: 747.863  Positive charged surface: 424.916  Negative charged surface: 322.947  Volume: 450.375
  Hydrophobic surface: 557.962  Hydrophilic surface: 189.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.