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COMGENEX-ZINC04589496

 MMsINC code: MMs01150121
Type: Neutral
Formula: C20H27N3O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)C(CCCC)CC)-c1ccccc1
InChI:   InChI=1/C20H27N3O2/c1-3-5-10-15(4-2)20(24)23-14-9-13-17(23)19-21-18(22-25-19)16-11-7-6-8-12-16/h6-8,11-12,15,17H,3-5,9-10,13-14H2,1-2H3/t15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -6.24803  SlogP: 4.712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872742  Sterimol/B1: 2.53578  Sterimol/B2: 3.12912  Sterimol/B3: 5.08852
  Sterimol/B4: 9.44043  Sterimol/L: 17.3638 
 
 Surface and Volume Properties
  Accessible surface: 635.746  Positive charged surface: 417.94  Negative charged surface: 217.806  Volume: 350.875
  Hydrophobic surface: 537.498  Hydrophilic surface: 98.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.