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COMGENEX-ZINC06689223

 MMsINC code: MMs01184325
Type: Tautomer
Formula: C21H34N4O3
SMILES:   O(CC)C(=O)N1CCC(N(C(=O)C2CCCCCC2)Cc2nccn2C)CC1
InChI:   InChI=1/C21H34N4O3/c1-3-28-21(27)24-13-10-18(11-14-24)25(16-19-22-12-15-23(19)2)20(26)17-8-6-4-5-7-9-17/h12,15,17-18H,3-11,13-14,16H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.528 g/mol  logS: -3.1478  SlogP: 3.9656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080127  Sterimol/B1: 3.67075  Sterimol/B2: 4.19041  Sterimol/B3: 4.87737
  Sterimol/B4: 5.95946  Sterimol/L: 18.5267 
 
 Surface and Volume Properties
  Accessible surface: 648.397  Positive charged surface: 505.392  Negative charged surface: 143.004  Volume: 391.25
  Hydrophobic surface: 534.242  Hydrophilic surface: 114.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01184324
COMGENEX-ZINC06689223