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COMGENEX-ZINC06683049

 MMsINC code: MMs01181210
Type: Neutral
Formula: C19H27N3O4
SMILES:   O1CC(CC1)CN(C(=O)c1cccnc1)C1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C19H27N3O4/c1-2-26-19(24)21-9-5-17(6-10-21)22(13-15-7-11-25-14-15)18(23)16-4-3-8-20-12-16/h3-4,8,12,15,17H,2,5-7,9-11,13-14H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=279.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -1.75945  SlogP: 2.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108608  Sterimol/B1: 2.11662  Sterimol/B2: 2.98897  Sterimol/B3: 5.82747
  Sterimol/B4: 7.97643  Sterimol/L: 17.2418 
 
 Surface and Volume Properties
  Accessible surface: 605.51  Positive charged surface: 473.108  Negative charged surface: 132.402  Volume: 346.5
  Hydrophobic surface: 515.426  Hydrophilic surface: 90.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.