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IBS-ZINC05343593

 MMsINC code: MMs01940704
Type: Neutral
Formula: C21H20ClN3O4
SMILES:   Clc1cc(-c2n[nH]c3c2C(N(CCCO)C3=O)c2cc(O)ccc2)c(O)cc1C
InChI:   InChI=1/C21H20ClN3O4/c1-11-8-16(28)14(10-15(11)22)18-17-19(24-23-18)21(29)25(6-3-7-26)20(17)12-4-2-5-13(27)9-12/h2,4-5,8-10,20,26-28H,3,6-7H2,1H3,(H,23,24)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=99.4795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.861 g/mol  logS: -4.46955  SlogP: 3.47282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134623  Sterimol/B1: 4.39442  Sterimol/B2: 4.55538  Sterimol/B3: 5.09279
  Sterimol/B4: 7.12611  Sterimol/L: 16.4393 
 
 Surface and Volume Properties
  Accessible surface: 631.959  Positive charged surface: 380.862  Negative charged surface: 251.096  Volume: 367.5
  Hydrophobic surface: 390.755  Hydrophilic surface: 241.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.