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COMGENEX-ZINC06777204

 MMsINC code: MMs01209528
Type: Neutral
Formula: C19H32N2O3
SMILES:   O1CC(N(C(=O)C2CCCC2)C12CC(CCC2)C)C(=O)NCCC
InChI:   InChI=1/C19H32N2O3/c1-3-11-20-17(22)16-13-24-19(10-6-7-14(2)12-19)21(16)18(23)15-8-4-5-9-15/h14-16H,3-13H2,1-2H3,(H,20,22)/t14-,16+,19+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.476 g/mol  logS: -4.03177  SlogP: 2.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126886  Sterimol/B1: 4.0326  Sterimol/B2: 4.37635  Sterimol/B3: 4.89669
  Sterimol/B4: 6.49759  Sterimol/L: 15.698 
 
 Surface and Volume Properties
  Accessible surface: 573.941  Positive charged surface: 445.776  Negative charged surface: 128.164  Volume: 337.75
  Hydrophobic surface: 493.471  Hydrophilic surface: 80.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.