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COMGENEX-ZINC06712071

 MMsINC code: MMs01191687
Type: Neutral
Formula: C20H27N3O3
SMILES:   O1CC(N(C(=O)C2CC2)C12CCC(CC2)C)C(=O)NCc1cccnc1
InChI:   InChI=1/C20H27N3O3/c1-14-6-8-20(9-7-14)23(19(25)16-4-5-16)17(13-26-20)18(24)22-12-15-3-2-10-21-11-15/h2-3,10-11,14,16-17H,4-9,12-13H2,1H3,(H,22,24)/t14-,17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=224.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.454 g/mol  logS: -2.98211  SlogP: 2.508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778437  Sterimol/B1: 3.21693  Sterimol/B2: 4.4418  Sterimol/B3: 4.6168
  Sterimol/B4: 5.27821  Sterimol/L: 17.6718 
 
 Surface and Volume Properties
  Accessible surface: 600.571  Positive charged surface: 445.887  Negative charged surface: 154.684  Volume: 347.375
  Hydrophobic surface: 488.935  Hydrophilic surface: 111.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.