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COMGENEX-ZINC06687774

 MMsINC code: MMs01182232
Type: Ionized
Formula: C20H25N2O5-
SMILES:   O1CC(N(C(=O)c2ccccc2C)C12CCN(CC2)C(=O)C(C)C)C(=O)[O-]
InChI:   InChI=1/C20H26N2O5/c1-13(2)17(23)21-10-8-20(9-11-21)22(16(12-27-20)19(25)26)18(24)15-7-5-4-6-14(15)3/h4-7,13,16H,8-12H2,1-3H3,(H,25,26)/p-1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.429 g/mol  logS: -3.53253  SlogP: 0.56062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135297  Sterimol/B1: 2.25007  Sterimol/B2: 2.41615  Sterimol/B3: 6.36257
  Sterimol/B4: 7.23593  Sterimol/L: 16.573 
 
 Surface and Volume Properties
  Accessible surface: 593.844  Positive charged surface: 385.311  Negative charged surface: 208.532  Volume: 354.625
  Hydrophobic surface: 456.884  Hydrophilic surface: 136.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01182231
COMGENEX-ZINC06687774