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COMGENEX-ZINC00254536

 MMsINC code: MMs01121184
Type: Neutral
Formula: C19H27N3O3
SMILES:   O1CCCC1CNC(=O)c1cc(NC(=O)C)ccc1N1CCCCC1
InChI:   InChI=1/C19H27N3O3/c1-14(23)21-15-7-8-18(22-9-3-2-4-10-22)17(12-15)19(24)20-13-16-6-5-11-25-16/h7-8,12,16H,2-6,9-11,13H2,1H3,(H,20,24)(H,21,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.443 g/mol  logS: -3.11704  SlogP: 2.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758085  Sterimol/B1: 2.32551  Sterimol/B2: 3.37569  Sterimol/B3: 3.86245
  Sterimol/B4: 10.8549  Sterimol/L: 15.2803 
 
 Surface and Volume Properties
  Accessible surface: 631.088  Positive charged surface: 482.994  Negative charged surface: 148.094  Volume: 342.625
  Hydrophobic surface: 536.795  Hydrophilic surface: 94.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.