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COMGENEX-ZINC06723507

 MMsINC code: MMs01194216
Type: Neutral
Formula: C22H33N5O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1cc(ccc1C)C)C(=O)NCC
InChI:   InChI=1/C22H33N5O2/c1-4-23-22(28)27(10-9-25-11-13-29-14-12-25)17-21-24-7-8-26(21)16-20-15-18(2)5-6-19(20)3/h5-8,15H,4,9-14,16-17H2,1-3H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=80.0185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.539 g/mol  logS: -2.82861  SlogP: 2.94474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275245  Sterimol/B1: 2.43446  Sterimol/B2: 4.14793  Sterimol/B3: 5.85611
  Sterimol/B4: 11.9689  Sterimol/L: 14.481 
 
 Surface and Volume Properties
  Accessible surface: 701.286  Positive charged surface: 536.585  Negative charged surface: 164.701  Volume: 409.375
  Hydrophobic surface: 602.941  Hydrophilic surface: 98.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01194217
COMGENEX-ZINC06723507