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COMGENEX-ZINC06832956

 MMsINC code: MMs01212253
Type: Neutral
Formula: C20H28N2O3
SMILES:   O1CC(N(C(=O)c2ccccc2)C12CCC(CC2)C)C(=O)NCCC
InChI:   InChI=1/C20H28N2O3/c1-3-13-21-18(23)17-14-25-20(11-9-15(2)10-12-20)22(17)19(24)16-7-5-4-6-8-16/h4-8,15,17H,3,9-14H2,1-2H3,(H,21,23)/t15-,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=344.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.455 g/mol  logS: -4.46037  SlogP: 2.9602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612804  Sterimol/B1: 3.28496  Sterimol/B2: 4.29572  Sterimol/B3: 4.94488
  Sterimol/B4: 6.60308  Sterimol/L: 17.0701 
 
 Surface and Volume Properties
  Accessible surface: 590.428  Positive charged surface: 415.965  Negative charged surface: 174.463  Volume: 340.25
  Hydrophobic surface: 488.22  Hydrophilic surface: 102.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.