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COMGENEX-ZINC06835474

 MMsINC code: MMs01214289
Type: Neutral
Formula: C23H33N3O4
SMILES:   O1CC(N(C(=O)c2ccc(cc2)C)C12CCN(CC2)C(=O)CC)C(=O)NCC(C)C
InChI:   InChI=1/C23H33N3O4/c1-5-20(27)25-12-10-23(11-13-25)26(22(29)18-8-6-17(4)7-9-18)19(15-30-23)21(28)24-14-16(2)3/h6-9,16,19H,5,10-15H2,1-4H3,(H,24,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.534 g/mol  logS: -3.97779  SlogP: 2.33692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617557  Sterimol/B1: 3.75128  Sterimol/B2: 3.93212  Sterimol/B3: 5.63022
  Sterimol/B4: 6.08966  Sterimol/L: 18.6275 
 
 Surface and Volume Properties
  Accessible surface: 664.344  Positive charged surface: 464.474  Negative charged surface: 199.87  Volume: 403.25
  Hydrophobic surface: 538.062  Hydrophilic surface: 126.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.