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COMGENEX-ZINC06723790

 MMsINC code: MMs01194533
Type: Neutral
Formula: C23H34N4O2
SMILES:   O1CCN(CC1)CCN(Cc1nccn1Cc1c(cc(cc1C)C)C)C(=O)CC
InChI:   InChI=1/C23H34N4O2/c1-5-23(28)27(9-8-25-10-12-29-13-11-25)17-22-24-6-7-26(22)16-21-19(3)14-18(2)15-20(21)4/h6-7,14-15H,5,8-13,16-17H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -3.34323  SlogP: 3.46026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136278  Sterimol/B1: 2.55369  Sterimol/B2: 3.0742  Sterimol/B3: 5.49315
  Sterimol/B4: 10.8398  Sterimol/L: 15.3552 
 
 Surface and Volume Properties
  Accessible surface: 696.579  Positive charged surface: 529.142  Negative charged surface: 167.437  Volume: 414.625
  Hydrophobic surface: 612.313  Hydrophilic surface: 84.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01194534
COMGENEX-ZINC06723790