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COMGENEX-ZINC06774412

 MMsINC code: MMs01206444
Type: Neutral
Formula: C21H26ClN3O3
SMILES:   Clc1ccccc1-n1nc(C)c(C(=O)N2CC(CCC2)C(OCC)=O)c1CC
InChI:   InChI=1/C21H26ClN3O3/c1-4-17-19(14(3)23-25(17)18-11-7-6-10-16(18)22)20(26)24-12-8-9-15(13-24)21(27)28-5-2/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=77.4527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.91 g/mol  logS: -4.18601  SlogP: 3.81179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101913  Sterimol/B1: 2.33925  Sterimol/B2: 4.20613  Sterimol/B3: 4.91336
  Sterimol/B4: 7.45154  Sterimol/L: 19.4936 
 
 Surface and Volume Properties
  Accessible surface: 676.558  Positive charged surface: 421.825  Negative charged surface: 254.733  Volume: 384.375
  Hydrophobic surface: 567.348  Hydrophilic surface: 109.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.