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COMGENEX-ZINC06770589

 MMsINC code: MMs01203642
Type: Neutral
Formula: C21H23Cl2N3O2
SMILES:   Clc1cc(-n2nc(CCC)c(C(=O)NCc3occc3)c2C(C)C)ccc1Cl
InChI:   InChI=1/C21H23Cl2N3O2/c1-4-6-18-19(21(27)24-12-15-7-5-10-28-15)20(13(2)3)26(25-18)14-8-9-16(22)17(23)11-14/h5,7-11,13H,4,6,12H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=75.6032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.34 g/mol  logS: -6.42028  SlogP: 6.04437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148988  Sterimol/B1: 2.37014  Sterimol/B2: 4.09992  Sterimol/B3: 5.37311
  Sterimol/B4: 9.28492  Sterimol/L: 17.7383 
 
 Surface and Volume Properties
  Accessible surface: 682.441  Positive charged surface: 338.564  Negative charged surface: 343.877  Volume: 388.5
  Hydrophobic surface: 578.959  Hydrophilic surface: 103.482
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.